Daily Papers

We introduce IntFold, a controllable foundation model for both general and specialized biomolecular structure prediction. IntFold demonstrates predictive accuracy comparable to the state-of-the-art AlphaFold3, while utilizing a superior customized attention kernel. Beyond standard structure prediction, IntFold can be adapted to predict allosteric states, constrained structures, and binding affinity through the use of individual adapters. Furthermore, we introduce a novel confidence head to estimate docking quality, offering a more nuanced assessment for challenging targets such as antibody-antigen complexes. Finally, we share insights gained during the training process of this computationally intensive model.

Constraint handling remains a key bottleneck in quantum combinatorial optimization. While slack-variable-based encodings are straightforward, they significantly increase qubit counts and circuit depth, challenging the scalability of quantum solvers. In this work, we investigate a suite of Lagrangian-based optimization techniques including dual ascent, bundle methods, cutting plane approaches, and augmented Lagrangian formulations for solving constrained combinatorial problems on quantum simulators and hardware. Our framework is applied to three representative NP-hard problems: the Travelling Salesman Problem (TSP), the Multi-Dimensional Knapsack Problem (MDKP), and the Maximum Independent Set (MIS). We demonstrate that MDKP and TSP, with their inequality-based or degree-constrained structures, allow for slack-free reformulations, leading to significant qubit savings without compromising performance. In contrast, MIS does not inherently benefit from slack elimination but still gains in feasibility and objective quality from principled Lagrangian updates. We benchmark these methods across classically hard instances, analyzing trade-offs in qubit usage, feasibility, and optimality gaps. Our results highlight the flexibility of Lagrangian formulations as a scalable alternative to naive QUBO penalization, even when qubit savings are not always achievable. This work provides practical insights for deploying constraint-aware quantum optimization pipelines, with applications in logistics, network design, and resource allocation.

Spatial intelligence is crucial for vision--language models (VLMs) in the physical world, yet many benchmarks evaluate largely unconstrained scenes where models can exploit 2D shortcuts. We introduce SSI-Bench, a VQA benchmark for spatial reasoning on constrained manifolds, built from complex real-world 3D structures whose feasible configurations are tightly governed by geometric, topological, and physical constraints. SSI-Bench contains 1,000 ranking questions spanning geometric and topological reasoning and requiring a diverse repertoire of compositional spatial operations, such as mental rotation, cross-sectional inference, occlusion reasoning, and force-path reasoning. It is created via a fully human-centered pipeline: ten researchers spent over 400 hours curating images, annotating structural components, and designing questions to minimize pixel-level cues. Evaluating 31 widely used VLMs reveals a large gap to humans: the best open-source model achieves 22.2% accuracy and the strongest closed-source model reaches 33.6%, while humans score 91.6%. Encouraging models to think yields only marginal gains, and error analysis points to failures in structural grounding and constraint-consistent 3D reasoning. Project page: https://ssi-bench.github.io.

Underlying data structures, such as symmetries or invariances to transformations, are often exploited to improve the solution of learning tasks. However, embedding these properties in models or learning algorithms can be challenging and computationally intensive. Data augmentation, on the other hand, induces these symmetries during training by applying multiple transformations to the input data. Despite its ubiquity, its effectiveness depends on the choices of which transformations to apply, when to do so, and how often. In fact, there is both empirical and theoretical evidence that the indiscriminate use of data augmentation can introduce biases that outweigh its benefits. This work tackles these issues by automatically adapting the data augmentation while solving the learning task. To do so, it formulates data augmentation as an invariance-constrained learning problem and leverages Monte Carlo Markov Chain (MCMC) sampling to solve it. The result is a practical algorithm that not only does away with a priori searches for augmentation distributions, but also dynamically controls if and when data augmentation is applied. Our experiments illustrate the performance of this method, which achieves state-of-the-art results in automatic data augmentation benchmarks for CIFAR datasets. Furthermore, this approach can be used to gather insights on the actual symmetries underlying a learning task.

Semantic role labeling (SRL) is a fundamental yet challenging task in the NLP community. Recent works of SRL mainly fall into two lines: 1) BIO-based; 2) span-based. Despite ubiquity, they share some intrinsic drawbacks of not considering internal argument structures, potentially hindering the model's expressiveness. The key challenge is arguments are flat structures, and there are no determined subtree realizations for words inside arguments. To remedy this, in this paper, we propose to regard flat argument spans as latent subtrees, accordingly reducing SRL to a tree parsing task. In particular, we equip our formulation with a novel span-constrained TreeCRF to make tree structures span-aware and further extend it to the second-order case. We conduct extensive experiments on CoNLL05 and CoNLL12 benchmarks. Results reveal that our methods perform favorably better than all previous syntax-agnostic works, achieving new state-of-the-art under both end-to-end and w/ gold predicates settings.

Generative Adversarial Networks (GANs) struggle to generate structured objects like molecules and game maps. The issue is that structured objects must satisfy hard requirements (e.g., molecules must be chemically valid) that are difficult to acquire from examples alone. As a remedy, we propose Constrained Adversarial Networks (CANs), an extension of GANs in which the constraints are embedded into the model during training. This is achieved by penalizing the generator proportionally to the mass it allocates to invalid structures. In contrast to other generative models, CANs support efficient inference of valid structures (with high probability) and allows to turn on and off the learned constraints at inference time. CANs handle arbitrary logical constraints and leverage knowledge compilation techniques to efficiently evaluate the disagreement between the model and the constraints. Our setup is further extended to hybrid logical-neural constraints for capturing very complex constraints, like graph reachability. An extensive empirical analysis shows that CANs efficiently generate valid structures that are both high-quality and novel.

Despite their impressive performance, large language models (LMs) still struggle with reliably generating complex output structures when not finetuned to follow the required output format exactly. To address this issue, grammar-constrained decoding (GCD) can be used to control the generation of LMs, guaranteeing that the output follows a given structure. Most existing GCD methods are, however, limited to specific tasks, such as parsing or code generation. In this work, we demonstrate that formal grammars can describe the output space for a much wider range of tasks and argue that GCD can serve as a unified framework for structured NLP tasks in general. For increased flexibility, we introduce input-dependent grammars, which allow the grammar to depend on the input and thus enable the generation of different output structures for different inputs. We then empirically demonstrate the power and flexibility of GCD-enhanced LMs on (1) information extraction, (2) entity disambiguation, and (3) constituency parsing. Our results indicate that grammar-constrained LMs substantially outperform unconstrained LMs or even beat task-specific finetuned models. Grammar constraints thus hold great promise for harnessing off-the-shelf LMs for a wide range of structured NLP tasks, especially where training data is scarce or finetuning is expensive. Code and data: https://github.com/epfl-dlab/GCD.

Legal reasoning is not semantic similarity search. A court judgment encodes constrained symbolic reasoning: precedent propagation, procedural state transitions, and statute-bound inference. These are properties that vector-based retrieval-augmented generation (RAG) cannot faithfully represent. Hallucinated precedents, outdated statute citations, and unsupported reasoning chains remain persistent failure modes in LLM-based legal AI, with real consequences for access to justice in high-caseload jurisdictions such as India. This paper presents Falkor-IRAC, a graph-constrained generation framework for Indian legal AI that grounds generation in structured reasoning over an IRAC (Issue, Rule, Analysis, Conclusion) knowledge graph. Judgments from the Supreme Court and High Courts of India are ingested as IRAC node structures enriched with procedural state transitions, precedent relationships, and statutory references, stored in FalkorDB for low-latency agentic traversal. At inference time, LLM-generated answers are accepted only if a valid supporting path can be traced through the graph, a check performed by a falsifiability oracle called the Verifier Agent. The system also detects doctrinal conflicts as a first-class output rather than silently resolving them. Falkor-IRAC is evaluated using graph-native metrics: citation grounding accuracy, path validity rate, hallucinated precedent rate, and conflict detection rate. These metrics are argued to be more appropriate for legal reasoning evaluation than BLEU and ROUGE. On a proof-of-concept corpus of 51 Supreme Court judgments, the Verifier Agent correctly validated citations on completed queries and correctly rejected fabricated citations. Evaluation against vector-only RAG baselines is left for future work, as is GPU-accelerated inference to address current timeout rates on CPU hardware.

We introduce Interleaved Gibbs Diffusion (IGD), a novel generative modeling framework for mixed continuous-discrete data, focusing on constrained generation problems. Prior works on discrete and continuous-discrete diffusion models assume factorized denoising distribution for fast generation, which can hinder the modeling of strong dependencies between random variables encountered in constrained generation. IGD moves beyond this by interleaving continuous and discrete denoising algorithms via a discrete time Gibbs sampling type Markov chain. IGD provides flexibility in the choice of denoisers, allows conditional generation via state-space doubling and inference time scaling via the ReDeNoise method. Empirical evaluations on three challenging tasks-solving 3-SAT, generating molecule structures, and generating layouts-demonstrate state-of-the-art performance. Notably, IGD achieves a 7% improvement on 3-SAT out of the box and achieves state-of-the-art results in molecule generation without relying on equivariant diffusion or domain-specific architectures. We explore a wide range of modeling, and interleaving strategies along with hyperparameters in each of these problems.

Contouring is an indispensable step in Radiotherapy (RT) treatment planning. However, today's contouring software is constrained to only work with a 2D display, which is less intuitive and requires high task loads. Virtual Reality (VR) has shown great potential in various specialties of healthcare and health sciences education due to the unique advantages of intuitive and natural interactions in immersive spaces. VR-based radiation oncology integration has also been advocated as a target healthcare application, allowing providers to directly interact with 3D medical structures. We present VRContour and investigate how to effectively bring contouring for radiation oncology into VR. Through an autobiographical iterative design, we defined three design spaces focused on contouring in VR with the support of a tracked tablet and VR stylus, and investigating dimensionality for information consumption and input (either 2D or 2D + 3D). Through a within-subject study (n = 8), we found that visualizations of 3D medical structures significantly increase precision, and reduce mental load, frustration, as well as overall contouring effort. Participants also agreed with the benefits of using such metaphors for learning purposes.

Text generation under constraints have seen increasing interests in natural language processing, especially with the rapidly improving capabilities of large language models. However, existing benchmarks for constrained generation usually focus on fixed constraint types (e.g.,generate a sentence containing certain words) that have proved to be easy for state-of-the-art models like GPT-4. We present COLLIE, a grammar-based framework that allows the specification of rich, compositional constraints with diverse generation levels (word, sentence, paragraph, passage) and modeling challenges (e.g.,language understanding, logical reasoning, counting, semantic planning). We also develop tools for automatic extraction of task instances given a constraint structure and a raw text corpus. Using COLLIE, we compile the COLLIE-v1 dataset with 2080 instances comprising 13 constraint structures. We perform systematic experiments across five state-of-the-art instruction-tuned language models and analyze their performances to reveal shortcomings. COLLIE is designed to be extensible and lightweight, and we hope the community finds it useful to develop more complex constraints and evaluations in the future.

As mobile networks proliferate, we are experiencing a strong diversification of services, which requires greater flexibility from the existing network. Network slicing is proposed as a promising solution for resource utilization in 5G and future networks to address this dire need. In network slicing, dynamic resource orchestration and network slice management are crucial for maximizing resource utilization. Unfortunately, this process is too complex for traditional approaches to be effective due to a lack of accurate models and dynamic hidden structures. We formulate the problem as a Constrained Markov Decision Process (CMDP) without knowing models and hidden structures. Additionally, we propose to solve the problem using CLARA, a Constrained reinforcement LeArning based Resource Allocation algorithm. In particular, we analyze cumulative and instantaneous constraints using adaptive interior-point policy optimization and projection layer, respectively. Evaluations show that CLARA clearly outperforms baselines in resource allocation with service demand guarantees.

Automatic music generation systems have gained in popularity and sophistication as advances in cloud computing have enabled large-scale complex computations such as deep models and optimization algorithms on personal devices. Yet, they still face an important challenge, that of long-term structure, which is key to conveying a sense of musical coherence. We present the MorpheuS music generation system designed to tackle this problem. MorpheuS' novel framework has the ability to generate polyphonic pieces with a given tension profile and long- and short-term repeated pattern structures. A mathematical model for tonal tension quantifies the tension profile and state-of-the-art pattern detection algorithms extract repeated patterns in a template piece. An efficient optimization metaheuristic, variable neighborhood search, generates music by assigning pitches that best fit the prescribed tension profile to the template rhythm while hard constraining long-term structure through the detected patterns. This ability to generate affective music with specific tension profile and long-term structure is particularly useful in a game or film music context. Music generated by the MorpheuS system has been performed live in concerts.

Joint entity and relation extraction plays a pivotal role in various applications, notably in the construction of knowledge graphs. Despite recent progress, existing approaches often fall short in two key aspects: richness of representation and coherence in output structure. These models often rely on handcrafted heuristics for computing entity and relation representations, potentially leading to loss of crucial information. Furthermore, they disregard task and/or dataset-specific constraints, resulting in output structures that lack coherence. In our work, we introduce EnriCo, which mitigates these shortcomings. Firstly, to foster rich and expressive representation, our model leverage attention mechanisms that allow both entities and relations to dynamically determine the pertinent information required for accurate extraction. Secondly, we introduce a series of decoding algorithms designed to infer the highest scoring solutions while adhering to task and dataset-specific constraints, thus promoting structured and coherent outputs. Our model demonstrates competitive performance compared to baselines when evaluated on Joint IE datasets.

Graph Retrieval-Augmented Generation (GraphRAG) has shown great effectiveness in enhancing the reasoning abilities of LLMs by leveraging graph structures for knowledge representation and modeling complex real-world relationships. However, existing GraphRAG methods still face significant bottlenecks when handling complex problems that require multi-hop reasoning, as their query and retrieval phases are largely based on pre-defined heuristics and do not fully utilize the reasoning potentials of LLMs. To address this problem, we propose GraphRAG-R1, an adaptive GraphRAG framework by training LLMs with process-constrained outcome-based reinforcement learning (RL) to enhance the multi-hop reasoning ability. Our method can decompose complex problems, autonomously invoke retrieval tools to acquire necessary information, and perform effective reasoning. Specifically, we utilize a modified version of Group Relative Policy Optimization (GRPO) that supports rollout-with-thinking capability. Next, we design two process-constrained reward functions. To handle the shallow retrieval problem, we design a Progressive Retrieval Attenuation (PRA) reward to encourage essential retrievals. Then, to handle the over-thinking problem, we design Cost-Aware F1 (CAF) reward to balance the model performance with computational costs. We further design a phase-dependent training strategy, containing three training stages corresponding to cold start and these two rewards. Lastly, our method adopts a hybrid graph-textual retrieval to improve the reasoning capacity. Extensive experimental results demonstrate that GraphRAG-R1 boosts LLM capabilities in solving complex reasoning problems compared to state-of-the-art GraphRAG methods on both in-domain and out-of-domain datasets. Furthermore, our framework can be flexibly integrated with various existing retrieval methods, consistently delivering performance improvements.

Neural image compression, necessary in various machine-to-machine communication scenarios, suffers from its heavy encode-decode structures and inflexibility in switching between different compression levels. Consequently, it raises significant challenges in applying the neural image compression to edge devices that are developed for powerful servers with high computational and storage capacities. We take a step to solve the challenges by proposing a new transformer-based edge-compute-free image coding framework called Easz. Easz shifts the computational overhead to the server, and hence avoids the heavy encoding and model switching overhead on the edge. Easz utilizes a patch-erase algorithm to selectively remove image contents using a conditional uniform-based sampler. The erased pixels are reconstructed on the receiver side through a transformer-based framework. To further reduce the computational overhead on the receiver, we then introduce a lightweight transformer-based reconstruction structure to reduce the reconstruction load on the receiver side. Extensive evaluations conducted on a real-world testbed demonstrate multiple advantages of Easz over existing compression approaches, in terms of adaptability to different compression levels, computational efficiency, and image reconstruction quality.

In this work, we introduce MO-SeGMan, a Multi-Objective Sequential and Guided Manipulation planner for highly constrained rearrangement problems. MO-SeGMan generates object placement sequences that minimize both replanning per object and robot travel distance while preserving critical dependency structures with a lazy evaluation method. To address highly cluttered, non-monotone scenarios, we propose a Selective Guided Forward Search (SGFS) that efficiently relocates only critical obstacles and to feasible relocation points. Furthermore, we adopt a refinement method for adaptive subgoal selection to eliminate unnecessary pick-and-place actions, thereby improving overall solution quality. Extensive evaluations on nine benchmark rearrangement tasks demonstrate that MO-SeGMan generates feasible motion plans in all cases, consistently achieving faster solution times and superior solution quality compared to the baselines. These results highlight the robustness and scalability of the proposed framework for complex rearrangement planning problems.

Powered by large-scale text-to-image generation models, text-to-3D avatar generation has made promising progress. However, most methods fail to produce photorealistic results, limited by imprecise geometry and low-quality appearance. Towards more practical avatar generation, we present SEEAvatar, a method for generating photorealistic 3D avatars from text with SElf-Evolving constraints for decoupled geometry and appearance. For geometry, we propose to constrain the optimized avatar in a decent global shape with a template avatar. The template avatar is initialized with human prior and can be updated by the optimized avatar periodically as an evolving template, which enables more flexible shape generation. Besides, the geometry is also constrained by the static human prior in local parts like face and hands to maintain the delicate structures. For appearance generation, we use diffusion model enhanced by prompt engineering to guide a physically based rendering pipeline to generate realistic textures. The lightness constraint is applied on the albedo texture to suppress incorrect lighting effect. Experiments show that our method outperforms previous methods on both global and local geometry and appearance quality by a large margin. Since our method can produce high-quality meshes and textures, such assets can be directly applied in classic graphics pipeline for realistic rendering under any lighting condition. Project page at: https://seeavatar3d.github.io.

Statistics that capture the directional dependence of the baryon distribution in the cosmic web enable unique tests of cosmology and astrophysical feedback. We use constrained oriented stacking of thermal Sunyaev-Zel'dovich (tSZ) maps to measure the anisotropic distribution of hot gas 2.5-40 Mpc away from galaxy clusters embedded in massive filaments and superclusters. The cluster selection and orientation (at a scale of sim15 Mpc) use Dark Energy Survey (DES) Year 3 data, while expanded tSZ maps from the Atacama Cosmology Telescope Data Release 6 enable a sim3times more significant measurement of the extended gas compared to the technique's proof-of-concept. Decomposing stacks into cosine multipoles of order m, we detect a dipole (m=1) and quadrupole (m=2) at 8-10sigma, as well as evidence for m=4 signal at up to 6sigma, indicating sensitivity to late-time non-Gaussianity. We compare to the Cardinal simulations with spherical gas models pasted onto dark matter halos. The fiducial tSZ data can discriminate between two models that deplete pressure differently in low-mass halos (mimicking astrophysical feedback), preferring higher average pressure in extended structures. However, uncertainty in the amount of cosmic infrared background contamination reduces the constraining power. Additionally, we apply the technique to DES galaxy density and weak lensing to study for the first time their oriented relationships with tSZ. In the tSZ-to-lensing relation, averaged on 7.5 Mpc (transverse) scales, we observe dependence on redshift but not shape or radial distance. Thus, on large scales, the superclustering of gas pressure, galaxies, and total matter is coherent in shape and extent.

This paper introduces Democracy-in-Silico, an agent-based simulation where societies of advanced AI agents, imbued with complex psychological personas, govern themselves under different institutional frameworks. We explore what it means to be human in an age of AI by tasking Large Language Models (LLMs) to embody agents with traumatic memories, hidden agendas, and psychological triggers. These agents engage in deliberation, legislation, and elections under various stressors, such as budget crises and resource scarcity. We present a novel metric, the Power-Preservation Index (PPI), to quantify misaligned behavior where agents prioritize their own power over public welfare. Our findings demonstrate that institutional design, specifically the combination of a Constitutional AI (CAI) charter and a mediated deliberation protocol, serves as a potent alignment mechanism. These structures significantly reduce corrupt power-seeking behavior, improve policy stability, and enhance citizen welfare compared to less constrained democratic models. The simulation reveals that an institutional design may offer a framework for aligning the complex, emergent behaviors of future artificial agent societies, forcing us to reconsider what human rituals and responsibilities are essential in an age of shared authorship with non-human entities.

Articulated objects, as prevalent entities in human life, their 3D representations play crucial roles across various applications. However, achieving both high-fidelity textured surface reconstruction and dynamic generation for articulated objects remains challenging for existing methods. In this paper, we present REArtGS, a novel framework that introduces additional geometric and motion constraints to 3D Gaussian primitives, enabling high-quality textured surface reconstruction and generation for articulated objects. Specifically, given multi-view RGB images of arbitrary two states of articulated objects, we first introduce an unbiased Signed Distance Field (SDF) guidance to regularize Gaussian opacity fields, enhancing geometry constraints and improving surface reconstruction quality. Then we establish deformable fields for 3D Gaussians constrained by the kinematic structures of articulated objects, achieving unsupervised generation of surface meshes in unseen states. Extensive experiments on both synthetic and real datasets demonstrate our approach achieves high-quality textured surface reconstruction for given states, and enables high-fidelity surface generation for unseen states. Codes will be released after acceptance and the project website is at https://sites.google.com/view/reartgs/home.

Large language models have become the cornerstone of natural language processing, but their use comes with substantial costs in terms of compute and memory resources. Sparsification provides a solution to alleviate these resource constraints, and recent works have shown that trained models can be sparsified post-hoc. Existing sparsification techniques face challenges as they need additional data structures and offer constrained speedup with current hardware. In this paper we present SliceGPT, a new post-training sparsification scheme which replaces each weight matrix with a smaller (dense) matrix, reducing the embedding dimension of the network. Through extensive experimentation, we show that SliceGPT can remove up to 25% of the model parameters (including embeddings) for LLAMA2-70B, OPT 66B and Phi-2 models while maintaining 99%, 99% and 90% zero-shot task performance of the dense model respectively. Our sliced models run on fewer GPUs and run faster without any additional code optimization: on 24GB consumer GPUs we reduce the total compute for inference on LLAMA2-70B to 64% of that of the dense model; on 40GB A100 GPUs we reduce it to 66%. We offer a new insight, computational invariance in transformer networks, which enables SliceGPT and we hope it will inspire and enable future avenues to reduce memory and computation demands for pre-trained models. Code is available at: https://github.com/microsoft/TransformerCompression

We present Muses, the first training-free method for fantastic 3D creature generation in a feed-forward paradigm. Previous methods, which rely on part-aware optimization, manual assembly, or 2D image generation, often produce unrealistic or incoherent 3D assets due to the challenges of intricate part-level manipulation and limited out-of-domain generation. In contrast, Muses leverages the 3D skeleton, a fundamental representation of biological forms, to explicitly and rationally compose diverse elements. This skeletal foundation formalizes 3D content creation as a structure-aware pipeline of design, composition, and generation. Muses begins by constructing a creatively composed 3D skeleton with coherent layout and scale through graph-constrained reasoning. This skeleton then guides a voxel-based assembly process within a structured latent space, integrating regions from different objects. Finally, image-guided appearance modeling under skeletal conditions is applied to generate a style-consistent and harmonious texture for the assembled shape. Extensive experiments establish Muses' state-of-the-art performance in terms of visual fidelity and alignment with textual descriptions, and potential on flexible 3D object editing. Project page: https://luhexiao.github.io/Muses.github.io/.

Understanding cellular machinery requires atomic-scale reconstruction of large biomolecular assemblies. However, predicting the structures of these systems has been constrained by hardware memory requirements of models like AlphaFold 3, imposing a practical ceiling of a few thousand residues that can be processed on a single GPU. Here we present NVIDIA BioNeMo Fold-CP, a context parallelism framework that overcomes this barrier by distributing the inference and training pipelines of co-folding models across multiple GPUs. We use the Boltz models as open source reference architectures and implement custom multidimensional primitives that efficiently parallelize both the dense triangular updates and the irregular, data-dependent pattern of window-batched local attention. Our approach achieves efficient memory scaling; for an N-token input distributed across P GPUs, per-device memory scales as O(N^2/P), enabling the structure prediction of assemblies exceeding 30,000 residues on 64 NVIDIA B300 GPUs. We demonstrate the scientific utility of this approach through successful developer use cases: Fold-CP enabled the scoring of over 90% of Comprehensive Resource of Mammalian protein complexes (CORUM) database, as well as folding of disease-relevant PI4KA lipid kinase complex bound to an intrinsically disordered region without cropping. By providing a scalable pathway for modeling massive systems with full global context, Fold-CP represents a significant step toward the realization of a virtual cell.

Language Models (LMs) have greatly influenced diverse domains. However, their inherent limitation in comprehending 3D molecular structures has considerably constrained their potential in the biomolecular domain. To bridge this gap, we focus on 3D molecule-text interpretation, and propose 3D-MoLM: 3D-Molecular Language Modeling. Specifically, 3D-MoLM enables an LM to interpret and analyze 3D molecules by equipping the LM with a 3D molecular encoder. This integration is achieved by a 3D molecule-text projector, bridging the 3D molecular encoder's representation space and the LM's input space. Moreover, to enhance 3D-MoLM's ability of cross-modal molecular understanding and instruction following, we meticulously curated a 3D molecule-centric instruction tuning dataset -- 3D-MoIT. Through 3D molecule-text alignment and 3D molecule-centric instruction tuning, 3D-MoLM establishes an integration of 3D molecular encoder and LM. It significantly surpasses existing baselines on downstream tasks, including molecule-text retrieval, molecule captioning, and more challenging open-text molecular QA tasks, especially focusing on 3D-dependent properties.

Text-guided molecular generation with LLMs often yields invalid SMILES. We argue that invalid drafts should be addressed through a shift from validity-oriented repair to identity-preserving molecular recovery: the objective is not only to restore chemical validity, but also to preserve target-relevant structural cues and recover the molecular identity implied by the description. This perspective reveals the limitations of existing correction strategies. Post-hoc repair can recover validity while distorting key structures, LLM-only correction can introduce unintended global drift, and generic agentic correction remains constrained by greedy single-candidate trajectories even when equipped with executable RDKit edit tools. To address these limitations, we propose AMREC, which couples molecule-aware mismatch tracking with expanded candidate exploration and trajectory-level selection. On invalid ChEBI-20 drafts from three backbone models, AMREC achieves the strongest overall recovery profile across structural, exact-match, and string-level metrics.

While Large Language Models (LLMs) excel at short-term tasks, scaling them to long-horizon agentic workflows remains challenging. The core bottleneck lies in the scarcity of training data that captures authentic long-dependency structures and cross-stage evolutionary dynamics--existing synthesis methods either confine to single-feature scenarios constrained by model distribution, or incur prohibitive human annotation costs, failing to provide scalable, high-quality supervision. We address this by reconceptualizing data synthesis through the lens of real-world software evolution. Our key insight: Pull Request (PR) sequences naturally embody the supervision signals for long-horizon learning. They decompose complex objectives into verifiable submission units, maintain functional coherence across iterations, and encode authentic refinement patterns through bug-fix histories. Building on this, we propose daVinci-Agency, which systematically mines structured supervision from chain-of-PRs through three interlocking mechanisms: (1) progressive task decomposition via continuous commits, (2) long-term consistency enforcement through unified functional objectives, and (3) verifiable refinement from authentic bug-fix trajectories. Unlike synthetic trajectories that treat each step independently, daVinci-Agency's PR-grounded structure inherently preserves the causal dependencies and iterative refinements essential for teaching persistent goal-directed behavior and enables natural alignment with project-level, full-cycle task modeling. The resulting trajectories are substantial--averaging 85k tokens and 116 tool calls--yet remarkably data-efficient: fine-tuning GLM-4.6 on 239 daVinci-Agency samples yields broad improvements across benchmarks, notably achieving a 47% relative gain on Toolathlon. Beyond benchmark performance, our analysis confirms...

Blind face restoration remains a persistent challenge due to the inherent ill-posedness of reconstructing holistic structures from severely constrained observations. Current generative approaches, while capable of synthesizing realistic textures, often suffer from information asymmetry -- the intrinsic disparity between the information-sparse low quality inputs and the information-dense high quality outputs. This imbalance leads to a one-to-many mapping, where insufficient constraints result in stochastic uncertainty and hallucinatory artifacts. To bridge this gap, we present Pref-Restore, a hierarchical framework that integrates discrete semantic logic with continuous texture generation to achieve deterministic, preference-aligned restoration. Our methodology fundamentally addresses this information disparity through two complementary strategies: (1) Augmenting Input Density: We employ an auto-regressive integrator to reformulate textual instructions into dense latent queries, injecting high-level semantic stability to constrain the degraded signals; (2) Pruning Output Distribution: We pioneer the integration of on-policy reinforcement learning directly into the diffusion restoration loop. By transforming human preferences into differentiable constraints, we explicitly penalize stochastic deviations, thereby sharpening the posterior distribution toward the desired high-fidelity outcomes. Extensive experiments demonstrate that Pref-Restore achieves state-of-the-art performance across synthetic and real-world benchmarks. Furthermore, empirical analysis confirms that our preference-aligned strategy significantly reduces solution entropy, establishing a robust pathway toward reliable and deterministic blind restoration.

Accurate potential energy surface (PES) descriptions are essential for atomistic simulations of materials. Universal machine learning interatomic potentials (UMLIPs)^{1-3} offer a computationally efficient alternative to density functional theory (DFT)^4 for PES modeling across the periodic table. However, their accuracy today is fundamentally constrained due to a reliance on DFT relaxation data.^{5,6} Here, we introduce MatPES, a foundational PES dataset comprising sim 400,000 structures carefully sampled from 281 million molecular dynamics snapshots that span 16 billion atomic environments. We demonstrate that UMLIPs trained on the modestly sized MatPES dataset can rival, or even outperform, prior models trained on much larger datasets across a broad range of equilibrium, near-equilibrium, and molecular dynamics property benchmarks. We also introduce the first high-fidelity PES dataset based on the revised regularized strongly constrained and appropriately normed (r^2SCAN) functional^7 with greatly improved descriptions of interatomic bonding. The open source MatPES initiative emphasizes the importance of data quality over quantity in materials science and enables broad community-driven advancements toward more reliable, generalizable, and efficient UMLIPs for large-scale materials discovery and design.

Federated learning is a distributed learning paradigm in which multiple mobile clients train a global model while keeping data local. These mobile clients can have various available memory and network bandwidth. However, to achieve the best global model performance, how we can utilize available memory and network bandwidth to the maximum remains an open challenge. In this paper, we propose to assign each client a subset of the global model, having different layers and channels on each layer. To realize that, we design a constrained model search process with early stop to improve efficiency of finding the models from such a very large space; and a data-free knowledge distillation mechanism to improve the global model performance when aggregating models of such different structures. For fair and reproducible comparison between different solutions, we develop a new system, which can directly allocate different memory and bandwidth to each client according to memory and bandwidth logs collected on mobile devices. The evaluation shows that our solution can have accuracy increase ranging from 2.43\% to 15.81\% and provide 5\% to 40\% more memory and bandwidth utilization with negligible extra running time, comparing to existing state-of-the-art system-heterogeneous federated learning methods under different available memory and bandwidth, non-i.i.d.~datasets, image and text tasks.

Despite advances in Multimodal LLMs (MLLMs), their ability to reason over 3D structures and temporal dynamics remains limited, constrained by weak 4D perception and temporal understanding. Existing 3D and 4D Video Question Answering (VQA) benchmarks also emphasize static scenes and lack region-level prompting. We tackle these issues by introducing: (a) 4D-RGPT, a specialized MLLM designed to capture 4D representations from video inputs with enhanced temporal perception; (b) Perceptual 4D Distillation (P4D), a training framework that transfers 4D representations from a frozen expert model into 4D-RGPT for comprehensive 4D perception; and (c) R4D-Bench, a benchmark for depth-aware dynamic scenes with region-level prompting, built via a hybrid automated and human-verified pipeline. Our 4D-RGPT achieves notable improvements on both existing 4D VQA benchmarks and the proposed R4D-Bench benchmark.

Individual agent capabilities have advanced rapidly through modular skills and tool integrations, yet multi-agent systems remain constrained by fixed team structures, tightly coupled coordination logic, and session-bound learning. We argue that this reflects a deeper absence: a principled organisational layer that governs how a workforce of agents is assembled, governed, and improved over time, decoupled from what individual agents know. To fill this gap, we introduce OneManCompany (OMC), a framework that elevates multi-agent systems to the organisational level. OMC encapsulates skills, tools, and runtime configurations into portable agent identities called Talents, orchestrated through typed organisational interfaces that abstract over heterogeneous backends. A community-driven Talent Market enables on-demand recruitment, allowing the organisation to close capability gaps and reconfigure itself dynamically during execution. Organisational decision-making is operationalised through an Explore-Execute-Review (E^2R) tree search, which unifies planning, execution, and evaluation in a single hierarchical loop: tasks are decomposed top-down into accountable units and execution outcomes are aggregated bottom-up to drive systematic review and refinement. This loop provides formal guarantees on termination and deadlock freedom while mirroring the feedback mechanisms of human enterprises. Together, these contributions transform multi-agent systems from static, pre-configured pipelines into self-organising and self-improving AI organisations capable of adapting to open-ended tasks across diverse domains. Empirical evaluation on PRDBench shows that OMC achieves an 84.67% success rate, surpassing the state of the art by 15.48 percentage points, with cross-domain case studies further demonstrating its generality.

Spiking neural networks are emerging as a promising energy-efficient alternative to traditional artificial neural networks due to their spike-driven paradigm. However, recent research in the SNN domain has mainly focused on enhancing accuracy by designing large-scale Transformer structures, which typically rely on substantial computational resources, limiting their deployment on resource-constrained devices. To overcome this challenge, we propose a quantized spike-driven Transformer baseline (QSD-Transformer), which achieves reduced resource demands by utilizing a low bit-width parameter. Regrettably, the QSD-Transformer often suffers from severe performance degradation. In this paper, we first conduct empirical analysis and find that the bimodal distribution of quantized spike-driven self-attention (Q-SDSA) leads to spike information distortion (SID) during quantization, causing significant performance degradation. To mitigate this issue, we take inspiration from mutual information entropy and propose a bi-level optimization strategy to rectify the information distribution in Q-SDSA. Specifically, at the lower level, we introduce an information-enhanced LIF to rectify the information distribution in Q-SDSA. At the upper level, we propose a fine-grained distillation scheme for the QSD-Transformer to align the distribution in Q-SDSA with that in the counterpart ANN. By integrating the bi-level optimization strategy, the QSD-Transformer can attain enhanced energy efficiency without sacrificing its high-performance advantage.For instance, when compared to the prior SNN benchmark on ImageNet, the QSD-Transformer achieves 80.3% top-1 accuracy, accompanied by significant reductions of 6.0times and 8.1times in power consumption and model size, respectively. Code is available at https://github.com/bollossom/QSD-Transformer.

Large Language Models (LLMs) have demonstrated remarkable capabilities in natural language generation and reasoning. However, their integration into automated software ecosystems is often hindered by the "Structure Gap" - the inherent tension between the probabilistic nature of token generation and the deterministic requirements of structured data formats (e.g., JSON, XML). Traditional Supervised Fine-Tuning (SFT) often fails to enforce strict syntactic constraints, leading to "hallucinated" keys or malformed structures, while constrained decoding methods impose significant inference latency. In this paper, we propose a lightweight, efficient Reinforcement Learning (RL) framework to bridge this gap. We introduce a novel Multi-dimensional Reward Function that decomposes the structured output task into a hierarchy of constraints: structural integrity, format correctness, content accuracy, and validity. Leveraging Gradient Regularized Policy Optimization (GRPO), we enable the model to internalize these constraints without the need for a separate critic network, reducing peak VRAM usage by 40% compared to PPO. We validate our approach on multiple tasks, including complex recipe generation and structured math reasoning (GSM8K-JSON). Experimental results demonstrate that our method achieves 89.7% structural accuracy and 92.1% JSON validity, significantly outperforming both zero-shot baselines (e.g., GPT-3.5) and SFT on larger models like LLaMA-3-8B. Furthermore, we provide a detailed analysis of training dynamics, revealing a distinct self-paced curriculum where the model sequentially acquires syntactic proficiency before semantic accuracy. Our model is publicly available at https://huggingface.co/Freakz3z/Qwen-JSON.

Large language models (LLMs) achieve remarkable fluency across linguistic and reasoning tasks but remain systematically prone to hallucination. Prevailing accounts attribute hallucinations to data gaps, limited context, or optimization errors. We argue instead that hallucination is a structural outcome of the transformer architecture. As coherence engines, transformers are compelled to produce fluent continuations, with self-attention simulating the relational structure of meaning but lacking the existential grounding of temporality, mood, and care that stabilizes human understanding. On this basis, we distinguish ontological hallucination, arising when continuations require disclosure of beings in world, and residual reasoning hallucination, where models mimic inference by recycling traces of human reasoning in text. We illustrate these patterns through case studies aligned with Heideggerian categories and an experiment across twelve LLMs showing how simulated "self-preservation" emerges under extended prompts. Our contribution is threefold: (1) a comparative account showing why existing explanations are insufficient; (2) a predictive taxonomy of hallucination linked to existential structures with proposed benchmarks; and (3) design directions toward "truth-constrained" architectures capable of withholding or deferring when disclosure is absent. We conclude that hallucination is not an incidental defect but a defining limit of transformer-based models, an outcome scaffolding can mask but never resolve.

Colonoscopy reconstruction is pivotal for diagnosing colorectal cancer. However, accurate long-sequence colonoscopy reconstruction faces three major challenges: (1) dissimilarity among segments of the colon due to its meandering and convoluted shape; (2) co-existence of simple and intricately folded geometry structures; (3) sparse viewpoints due to constrained camera trajectories. To tackle these challenges, we introduce a new reconstruction framework based on neural radiance field (NeRF), named ColonNeRF, which leverages neural rendering for novel view synthesis of long-sequence colonoscopy. Specifically, to reconstruct the entire colon in a piecewise manner, our ColonNeRF introduces a region division and integration module, effectively reducing shape dissimilarity and ensuring geometric consistency in each segment. To learn both the simple and complex geometry in a unified framework, our ColonNeRF incorporates a multi-level fusion module that progressively models the colon regions from easy to hard. Additionally, to overcome the challenges from sparse views, we devise a DensiNet module for densifying camera poses under the guidance of semantic consistency. We conduct extensive experiments on both synthetic and real-world datasets to evaluate our ColonNeRF. Quantitatively, ColonNeRF exhibits a 67%-85% increase in LPIPS-ALEX scores. Qualitatively, our reconstruction visualizations show much clearer textures and more accurate geometric details. These sufficiently demonstrate our superior performance over the state-of-the-art methods.

Large language models (LLMs) are widely used to generate structured outputs such as JSON, SQL, and code, yet public resources remain limited for evaluating generation that must simultaneously satisfy industry-standard XML and domain vocabulary constraints. This paper presents Ishigaki-IDS-Bench, a benchmark for evaluating the ability to generate Information Delivery Specification (IDS) XML from Building Information Modeling (BIM) information requirements. The benchmark contains 166 BIM/IDS expert-authored and verified examples created by expanding 83 practical scenarios into Japanese and English, corresponding gold IDS files, and metadata for input format, language, turn setting, IFC version, and construction domain. Its evaluation combines IDSAuditTool-based Processability, Structure, and Content audits with content-agreement evaluation against gold IDS files. In zero-shot evaluation over 10 LLMs, the best model reaches 65.6% macro F1 for content agreement, while only 27.7% of outputs pass the Content audit. These results show that current LLMs can express part of the information requirements as IDS, but still struggle to stably generate XML that satisfies the IDS standard and IFC vocabulary constraints. Ishigaki-IDS-Bench supports comparative evaluation, failure analysis, and the development of constrained structured generation methods that conform to domain standards. We release the evaluation scripts and benchmark data under the CC BY 4.0 license on GitHub and Hugging Face.

The vastness of the design space created by the combination of a large number of computational mechanisms, including machine learning, is an obstacle to creating an artificial general intelligence (AGI). Brain-inspired AGI development, in other words, cutting down the design space to look more like a biological brain, which is an existing model of a general intelligence, is a promising plan for solving this problem. However, it is difficult for an individual to design a software program that corresponds to the entire brain because the neuroscientific data required to understand the architecture of the brain are extensive and complicated. The whole-brain architecture approach divides the brain-inspired AGI development process into the task of designing the brain reference architecture (BRA) -- the flow of information and the diagram of corresponding components -- and the task of developing each component using the BRA. This is called BRA-driven development. Another difficulty lies in the extraction of the operating principles necessary for reproducing the cognitive-behavioral function of the brain from neuroscience data. Therefore, this study proposes the Structure-constrained Interface Decomposition (SCID) method, which is a hypothesis-building method for creating a hypothetical component diagram consistent with neuroscientific findings. The application of this approach has begun for building various regions of the brain. Moving forward, we will examine methods of evaluating the biological plausibility of brain-inspired software. This evaluation will also be used to prioritize different computational mechanisms, which should be merged, associated with the same regions of the brain.

We introduce ABot-OCR, an end-to-end vision-language model that transcribes a page image directly into clean Markdown in a single forward pass. By doing so, our approach completely eliminates the need for brittle modular orchestration. To maximize parsing fidelity, we develop a dedicated data engine to provide large-scale, structurally consistent supervision. Furthermore, we propose Decoupled Heterogeneous Document Optimization, a structure-constrained reinforcement learning method that sharpens textual accuracy and strictly enforces markup well-formedness beyond supervised fine-tuning alone. Extensive evaluations demonstrate the superior performance of our framework. On the OmniDocBench v1.5 and v1.6 benchmarks, ABot-OCR achieves state-of-the-art scores of 92.81 and 93.30 among all end-to-end systems, substantially narrowing the performance gap relative to strong pipeline baselines. Finally, comprehensive multilingual text recognition across ten diverse languages further confirms the robust generalizability of ABot-OCR.

Membership inference attacks (MIAs) have been extensively studied in large language models (LLMs) and vision-language models (VLMs), yet their implications for vision-language-action (VLA) models remain largely unexplored. VLA models differ from standard LLMs and VLMs in several important ways: they are often fine-tuned for many epochs on relatively small embodied datasets, operate over constrained and structured action spaces, and expose action outputs that can be observed as executable behaviors and temporally correlated trajectories. These characteristics suggest a distinct and potentially more informative attack surface for membership inference. In this work, we present the first systematic study of MIAs against VLA systems. We formalize two membership inference settings for VLA models: sample-level inference over individual transition samples and trajectory-level inference over complete embodied demonstrations. We further develop a suite of attack methods under multiple access regimes, including strict black-box access. Our attacks exploit both classic MIA signals, such as token likelihood, and VLA-specific signals, such as observable action errors and temporal motion patterns. Across multiple VLA benchmarks and representative VLA models, these attacks achieve strong inference performance, showing that VLA models are highly vulnerable to membership inference. Notably, black-box attacks based only on generated actions achieve strong performance, highlighting a practical privacy risk for deployed embodied AI systems. Our findings reveal a previously underexplored privacy risk in robotic and embodied AI, and underscore the need for dedicated privacy evaluation and defenses for VLA models.

Large language models (LLMs) are increasingly used to generate executable outputs, JSON objects, and API calls, where a single syntax error can make the output unusable. Constrained decoding enforces validity token-by-token via masking and renormalization, but it can distort generation when the model assigns low probability mass to valid continuations, pushing decoding toward locally valid yet semantically incorrect trajectories. We propose Draft-Conditioned Constrained Decoding (DCCD), a simple two-step, training-free inference procedure that decouples semantic planning from structural enforcement: an unconstrained draft is generated first, and constrained decoding is then applied, conditioned on this draft, to guarantee validity. We analyze DCCD through a KL-projection view, showing that draft conditioning increases feasible mass and reduces the cumulative "projection tax" induced by hard constraints, with an optional best-of-K draft selection. Across structured reasoning benchmarks, DCCD improves strict structured accuracy by up to +24 percentage points over standard constrained decoding (e.g., 15.2\% to 39.0\% on GSM8K with a 1B model), and enables smaller model pairs to match or exceed much larger constrained baselines, yielding substantial gains in parameter efficiency.

Reliably generating structured outputs has become a critical capability for modern language model (LM) applications. Constrained decoding has emerged as the dominant technology across sectors for enforcing structured outputs during generation. Despite its growing adoption, little has been done with the systematic evaluation of the behaviors and performance of constrained decoding. Constrained decoding frameworks have standardized around JSON Schema as a structured data format, with most uses guaranteeing constraint compliance given a schema. However, there is poor understanding of the effectiveness of the methods in practice. We present an evaluation framework to assess constrained decoding approaches across three critical dimensions: efficiency in generating constraint-compliant outputs, coverage of diverse constraint types, and quality of the generated outputs. To facilitate this evaluation, we introduce JSONSchemaBench, a benchmark for constrained decoding comprising 10K real-world JSON schemas that encompass a wide range of constraints with varying complexity. We pair the benchmark with the existing official JSON Schema Test Suite and evaluate six state-of-the-art constrained decoding frameworks, including Guidance, Outlines, Llamacpp, XGrammar, OpenAI, and Gemini. Through extensive experiments, we gain insights into the capabilities and limitations of constrained decoding on structured generation with real-world JSON schemas. Our work provides actionable insights for improving constrained decoding frameworks and structured generation tasks, setting a new standard for evaluating constrained decoding and structured generation. We release JSONSchemaBench at https://github.com/guidance-ai/jsonschemabench

We introduce a novel dataset designed to benchmark the physical and spatial reasoning capabilities of Large Language Models (LLM) based on topology optimization, a method for computing optimal material distributions within a design space under prescribed loads and supports. In this dataset, LLMs are provided with conditions such as 2D boundary, applied forces and supports, and must reason about the resulting optimal material distribution. The dataset includes a variety of tasks, ranging from filling in masked regions within partial structures to predicting complete material distributions. Solving these tasks requires understanding the flow of forces and the required material distribution under given constraints, without access to simulation tools or explicit physical models, challenging models to reason about structural stability and spatial organization. Our dataset targets the evaluation of spatial and physical reasoning abilities in 2D settings, offering a complementary perspective to traditional language and logic benchmarks.

Stable diffusion models represent the state-of-the-art in data synthesis across diverse domains and hold transformative potential for applications in science and engineering, e.g., by facilitating the discovery of novel solutions and simulating systems that are computationally intractable to model explicitly. While there is increasing effort to incorporate physics-based constraints into generative models, existing techniques are either limited in their applicability to latent diffusion frameworks or lack the capability to strictly enforce domain-specific constraints. To address this limitation this paper proposes a novel integration of stable diffusion models with constrained optimization frameworks, enabling the generation of outputs satisfying stringent physical and functional requirements. The effectiveness of this approach is demonstrated through material design experiments requiring adherence to precise morphometric properties, challenging inverse design tasks involving the generation of materials inducing specific stress-strain responses, and copyright-constrained content generation tasks. All code has been released at https://github.com/RAISELab-atUVA/Constrained-Stable-Diffusion.

How the wiring and functional organization of cortex shape recurrent computation remains a central question in both neuroscience and machine learning. Here, we leverage data released through the Machine Intelligence from Cortical Networks (MICrONS) program--a functional connectomics resource spanning multiple areas of mouse visual cortex, in which dense calcium imaging is co-registered with high-resolution electron microscopy reconstruction from the same animal--to build biologically grounded recurrent neural networks. Using neuronal spatial coordinates, anatomical connectivity, and function-derived relationships from nearly 12,000 coregistered excitatory neurons, we initialize recurrent weights and impose communication-aware spatial constraints during learning. Across three cognitive decision-making tasks, networks constrained by cortical structure and function consistently outperform baseline and partially constrained models. Functional weight initialization provides the largest gain, while real spatial embedding yields robust additional improvements across conditions. These biologically grounded networks also develop low-entropy, modular, and small-world organization, and retain strong performance even when recurrence is restricted to positive weights. Together, our results show that the machinery of cortex--its geometry, wiring, and functional structure--can be harnessed as a powerful inductive basis for building recurrent networks that learn more effectively while converging toward key organizational principles of biological computation.

Large language models (LLMs) have enabled agent-based systems that aim to automate scientific research workflows. Most existing approaches focus on fully autonomous discovery, where AI systems generate research ideas, conduct analyses, and produce manuscripts with minimal human involvement. However, empirical research in economics and the social sciences poses additional constraints: research questions must be grounded in available datasets, identification strategies require careful design, and human judgment remains essential for evaluating economic significance. We introduce HLER (Human-in-the-Loop Economic Research), a multi-agent architecture that supports empirical research automation while preserving critical human oversight. The system orchestrates specialized agents for data auditing, data profiling, hypothesis generation, econometric analysis, manuscript drafting, and automated review. A key design principle is dataset-aware hypothesis generation, where candidate research questions are constrained by dataset structure, variable availability, and distributional diagnostics, reducing infeasible or hallucinated hypotheses. HLER further implements a two-loop architecture: a question quality loop that screens and selects feasible hypotheses, and a research revision loop where automated review triggers re-analysis and manuscript revision. Human decision gates are embedded at key stages, allowing researchers to guide the automated pipeline. Experiments on three empirical datasets show that dataset-aware hypothesis generation produces feasible research questions in 87% of cases (versus 41% under unconstrained generation), while complete empirical manuscripts can be produced at an average API cost of 0.8-1.5 per run. These results suggest that Human-AI collaborative pipelines may provide a practical path toward scalable empirical research.

Multimodal Large Language Models (MLLMs) combine visual and textual representations to enable rich reasoning capabilities. However, the high computational cost of processing dense visual tokens remains a major bottleneck. A critical component in this pipeline is the visual projector, which bridges the vision encoder and the language model. Standard designs often employ a simple multi-layer perceptron for direct token mapping, but this approach scales poorly with high-resolution inputs, introducing significant redundancy. We present Delta-LLaVA, a token-efficient projector that employs a low-rank DeltaProjection to align multi-level vision features into a compact subspace before further interaction. On top of this base alignment, lightweight Transformer blocks act as specialization layers, capturing both global and local structure under constrained token budgets. Extensive experiments and ablations demonstrate that this base-then-specialize design yields consistent gains across multiple benchmarks with only 144 tokens, highlighting the importance of token formation prior to scaling interaction capacity. With Delta-LLaVA, inference throughput improves by up to 55%, while end-to-end training accelerates by nearly 4-5x in pretraining and over 1.5x in finetuning, highlighting the dual benefits of our design in both efficiency and scalability.

Recent advances in large language models (LLMs) promise more effective information extraction for review-based recommender systems, yet current methods still (i) mine free-form reviews without scope control, producing redundant and noisy representations, (ii) lack principled metrics that link LLM hallucination to downstream effectiveness, and (iii) leave the cost-quality trade-off across model scales largely unexplored. We address these gaps with the Hyper-Adaptive Dual-Stage Semantic Framework (HADSF), a two-stage approach that first induces a compact, corpus-level aspect vocabulary via adaptive selection and then performs vocabulary-guided, explicitly constrained extraction of structured aspect-opinion triples. To assess the fidelity of the resulting representations, we introduce Aspect Drift Rate (ADR) and Opinion Fidelity Rate (OFR) and empirically uncover a nonmonotonic relationship between hallucination severity and rating prediction error. Experiments on approximately 3 million reviews across LLMs spanning 1.5B-70B parameters show that, when integrated into standard rating predictors, HADSF yields consistent reductions in prediction error and enables smaller models to achieve competitive performance in representative deployment scenarios. We release code, data pipelines, and metric implementations to support reproducible research on hallucination-aware, LLM-enhanced explainable recommendation. Code is available at https://github.com/niez233/HADSF

Due to the complex label hierarchy and intensive labeling cost in practice, the hierarchical text classification (HTC) suffers a poor performance especially when low-resource or few-shot settings are considered. Recently, there is a growing trend of applying prompts on pre-trained language models (PLMs), which has exhibited effectiveness in the few-shot flat text classification tasks. However, limited work has studied the paradigm of prompt-based learning in the HTC problem when the training data is extremely scarce. In this work, we define a path-based few-shot setting and establish a strict path-based evaluation metric to further explore few-shot HTC tasks. To address the issue, we propose the hierarchical verbalizer ("HierVerb"), a multi-verbalizer framework treating HTC as a single- or multi-label classification problem at multiple layers and learning vectors as verbalizers constrained by hierarchical structure and hierarchical contrastive learning. In this manner, HierVerb fuses label hierarchy knowledge into verbalizers and remarkably outperforms those who inject hierarchy through graph encoders, maximizing the benefits of PLMs. Extensive experiments on three popular HTC datasets under the few-shot settings demonstrate that prompt with HierVerb significantly boosts the HTC performance, meanwhile indicating an elegant way to bridge the gap between the large pre-trained model and downstream hierarchical classification tasks. Our code and few-shot dataset are publicly available at https://github.com/1KE-JI/HierVerb.

We propose a new generative model for layout generation. We generate layouts in three steps. First, we generate the layout elements as nodes in a layout graph. Second, we compute constraints between layout elements as edges in the layout graph. Third, we solve for the final layout using constrained optimization. For the first two steps, we build on recent transformer architectures. The layout optimization implements the constraints efficiently. We show three practical contributions compared to the state of the art: our work requires no user input, produces higher quality layouts, and enables many novel capabilities for conditional layout generation.

This work puts forth a new optimal design formulation for planar elastic membranes. The goal is to minimize the membrane's compliance through choosing the material distribution described by a positive Radon measure. The deformation of the membrane itself is governed by the convexified F\"{o}ppl's model. The uniqueness of this model lies in the convexity of its variational formulation despite the inherent nonlinearity of the strain-displacement relation. It makes it possible to rewrite the optimization problem as a pair of mutually dual convex variational problems. In the primal problem a linear functional is maximized with respect to displacement functions while enforcing that point-wisely the strain lies in an unbounded closed convex set. The dual problem consists in finding equilibrated stresses that are to minimize a convex integral functional of linear growth defined on the space of Radon measures. The pair of problems is analysed: existence and regularity results are provided, together with the system of optimality criteria. To demonstrate the computational potential of the pair, a finite element scheme is developed around it. Upon reformulation to a conic-quadratic & semi-definite programming problem, the method is employed to produce numerical simulations for several load case scenarios.

Graph foundation models represent a transformative paradigm for learning transferable representations across diverse graph domains. Recent methods leverage large language models to unify graph and text modalities into a shared representation space using contrastive learning. However, systematic evaluations reveal significant performance degradation at structural boundaries where distinct topological patterns converge, with accuracy losses exceeding 20 percentage points. This issue arises from a key limitation: current methods assume all graph structures can be encoded within a single Euclidean space. In reality, tree structures require hyperbolic geometry to preserve hierarchical branching, while cyclic patterns depend on spherical geometry for closure properties. At structural boundaries, nodes experience conflicting geometric constraints that uniform encoding spaces cannot resolve. This raises a crucial challenge: Can alignment frameworks be designed to respect the intrinsic geometric diversity of graph structures? We introduce GraphShaper, a geometry-aware framework that enhances graph encoding through multi-geometric specialization. Our approach employs expert networks tailored to different geometric spaces, dynamically computing fusion weights to adaptively integrate geometric properties based on local structural characteristics. This adaptive fusion preserves structural integrity before alignment with text embeddings. Extensive experiments demonstrate that GraphShaper achieves 9.47\% accuracy improvements on citation networks and 7.63\% on social networks in zero-shot settings.

Data-driven engineering design is constrained by the lack of large-scale 3D datasets that pair geometry with physics-based performance labels. In particular, existing 3D data augmentation techniques have limitations in preserving subtle and diverse geometric variations, and it remains difficult to automate the subsequent simulation-labeling process, where boundary conditions vary depending on the generated geometry. We present DeepJEB++, a foundation-model-driven data-augmentation framework that expands a small seed set of jet engine brackets into a large, simulation-labeled 3D dataset under constrained resources. Our key idea is to augment in the data-rich 2D latent space, then transfer to 3D. In Stage 1, we fine-tune a pretrained 2D latent diffusion model on multi-view renders and synthesize novel views by latent interpolation, retaining manufacturable designs through a vision-language-model (VLM) quality filter. In Stage 2, the validated images are lifted to 3D meshes by a domain-adapted generative foundation model. In Stage 3, an automated pipeline recognizes the load and bolt interfaces on each mesh and assigns finite-element labels -- mass, stress, and displacement -- without manual intervention. We assess augmentation quality along three intrinsic axes: manufacturability, label fidelity against the SimJEB ground truth, and distributional consistency. Starting from fewer than 400 seed designs, DeepJEB++ yields 15,360 simulation-labeled 3D brackets -- a 40x expansion -- using a single GPU per stage. The dataset will be made publicly available to support reproducible engineering-AI research.

Generative models such as denoising diffusion models are quickly advancing their ability to approximate highly complex data distributions. They are also increasingly leveraged in scientific machine learning, where samples from the implied data distribution are expected to adhere to specific governing equations. We present a framework that unifies generative modeling and partial differential equation fulfillment by introducing a first-principle-based loss term that enforces generated samples to fulfill the underlying physical constraints. Our approach reduces the residual error by up to two orders of magnitude compared to previous work in a fluid flow case study and outperforms task-specific frameworks in relevant metrics for structural topology optimization. We also present numerical evidence that our extended training objective acts as a natural regularization mechanism against overfitting. Our framework is simple to implement and versatile in its applicability for imposing equality and inequality constraints as well as auxiliary optimization objectives.

Machine-learning generative methods for material design are constructed by representing a given chemical structure, either a solid or a molecule, over appropriate atomic features, generally called structural descriptors. These must be fully descriptive of the system, must facilitate the training process and must be invertible, so that one can extract the atomic configurations corresponding to the output of the model. In general, this last requirement is not automatically satisfied by the most efficient structural descriptors, namely the representation is not directly invertible. Such drawback severely limits our freedom of choice in selecting the most appropriate descriptors for the problem, and thus our flexibility to construct generative models. In this work, we present a general optimization method capable of inverting any local many-body descriptor of the chemical environment, back to a cartesian representation. The algorithm is then implemented together with the bispectrum representation of the local structure and demonstrated for a number of molecules. The scheme presented here, thus, represents a general approach to the inversion of structural descriptors, enabling the construction of efficient structural generative models.

The aim of this article is to introduce a new methodology for constructing morphings between shapes that have identical topology. This morphing is obtained by deforming a reference shape, through the resolution of a sequence of linear elasticity equations, onto the target shape. In particular, our approach does not assume any knowledge of a boundary parametrization. Furthermore, we demonstrate how constraints can be imposed on specific points, lines and surfaces in the reference domain to ensure alignment with their counterparts in the target domain after morphing. Additionally, we show how the proposed methodology can be integrated in an offline and online paradigm, which is useful in reduced-order modeling scenarii involving variable shapes. This framework facilitates the efficient computation of the morphings in various geometric configurations, thus improving the versatility and applicability of the approach. The methodology is illustrated on the regression problem of the drag and lift coefficients of airfoils of non-parameterized variable shapes.

Structural topology optimization (TO) is central to engineering design but remains computationally intensive due to complex physics and hard constraints. Existing deep-learning methods are limited to fixed square grids, a few hand-coded boundary conditions, and post-hoc optimization, preventing general deployment. We introduce Optimize Any Topology (OAT), a foundation-model framework that directly predicts minimum-compliance layouts for arbitrary aspect ratios, resolutions, volume fractions, loads, and fixtures. OAT combines a resolution- and shape-agnostic autoencoder with an implicit neural-field decoder and a conditional latent-diffusion model trained on OpenTO, a new corpus of 2.2 million optimized structures covering 2 million unique boundary-condition configurations. On four public benchmarks and two challenging unseen tests, OAT lowers mean compliance up to 90% relative to the best prior models and delivers sub-1 second inference on a single GPU across resolutions from 64 x 64 to 256 x 256 and aspect ratios as high as 10:1. These results establish OAT as a general, fast, and resolution-free framework for physics-aware topology optimization and provide a large-scale dataset to spur further research in generative modeling for inverse design. Code & data can be found at https://github.com/ahnobari/OptimizeAnyTopology.

For non-rigid objects, predicting the 3D shape from 2D keypoint observations is ill-posed due to occlusions, and the need to disentangle changes in viewpoint and changes in shape. This challenge has often been addressed by embedding low-rank constraints into specialized models. These models can be hard to train, as they depend on finding a canonical way of aligning observations, before they can learn detailed geometry. These constraints have limited the reconstruction quality. We show that generic, high capacity models, trained with an unsupervised loss, allow for more accurate predicted shapes. In particular, applying low-rank constraints to localized subsets of the full shape allows the high capacity to be suitably constrained. We reduce the state-of-the-art reconstruction error on the S-Up3D dataset by over 70%.

Imposing known physical constraints, such as conservation laws, during neural network training introduces an inductive bias that can improve accuracy, reliability, convergence, and data efficiency for modeling physical dynamics. While such constraints can be softly imposed via loss function penalties, recent advancements in differentiable physics and optimization improve performance by incorporating PDE-constrained optimization as individual layers in neural networks. This enables a stricter adherence to physical constraints. However, imposing hard constraints significantly increases computational and memory costs, especially for complex dynamical systems. This is because it requires solving an optimization problem over a large number of points in a mesh, representing spatial and temporal discretizations, which greatly increases the complexity of the constraint. To address this challenge, we develop a scalable approach to enforce hard physical constraints using Mixture-of-Experts (MoE), which can be used with any neural network architecture. Our approach imposes the constraint over smaller decomposed domains, each of which is solved by an "expert" through differentiable optimization. During training, each expert independently performs a localized backpropagation step by leveraging the implicit function theorem; the independence of each expert allows for parallelization across multiple GPUs. Compared to standard differentiable optimization, our scalable approach achieves greater accuracy in the neural PDE solver setting for predicting the dynamics of challenging non-linear systems. We also improve training stability and require significantly less computation time during both training and inference stages.

A major challenge in structured prediction is to represent the interdependencies within output structures. When outputs are structured as sequences, linear-chain conditional random fields (CRFs) are a widely used model class which can learn local dependencies in the output. However, the CRF's Markov assumption makes it impossible for CRFs to represent distributions with nonlocal dependencies, and standard CRFs are unable to respect nonlocal constraints of the data (such as global arity constraints on output labels). We present a generalization of CRFs that can enforce a broad class of constraints, including nonlocal ones, by specifying the space of possible output structures as a regular language L. The resulting regular-constrained CRF (RegCCRF) has the same formal properties as a standard CRF, but assigns zero probability to all label sequences not in L. Notably, RegCCRFs can incorporate their constraints during training, while related models only enforce constraints during decoding. We prove that constrained training is never worse than constrained decoding, and show empirically that it can be substantially better in practice. Additionally, we demonstrate a practical benefit on downstream tasks by incorporating a RegCCRF into a deep neural model for semantic role labeling, exceeding state-of-the-art results on a standard dataset.

Multi-agent systems (MAS) composed of large language models often exhibit improved problem-solving performance despite operating on identical information. In this work, we provide a formal explanation for this phenomenon grounded in operator theory and constrained optimization. We model each agent as enforcing a distinct family of validity constraints on a shared solution state, and show that a MAS implements a factorized composition of constraint-enforcement operators. Under mild conditions, these dynamics converge to invariant solution sets defined by the intersection of agent constraint sets. Such invariant structures are generally not dynamically accessible to a single agent applying all constraints simultaneously, even when expressive capacity and information are identical. We extend this result from exact constraint enforcement to soft constraints via proximal operators, and apply the formalism to contemporary text-based dialog systems.

Structural modeling is a fundamental component of computational engineering science, in which even minor physical inconsistencies or specification violations may invalidate downstream simulations. The potential of large language models (LLMs) for automatic generation of modeling code has been demonstrated. However, non-executable or physically inconsistent outputs remain prevalent under stringent engineering constraints. A framework for physics-consistent automatic building modeling is therefore proposed, integrating domain knowledge construction, constraint-oriented model alignment, and verification-driven evaluation. CivilInstruct is introduced as a domain-specific dataset that formalizes structural engineering knowledge and constraint reasoning to enable simulation-ready model generation. A two-stage fine-tuning strategy is further employed to enforce constraint satisfaction and application programming interface compliance, substantially reducing hallucinated and non-conforming outputs. MBEval is presented as a verification-driven benchmark that evaluates executability and structural dynamics consistency through closed-loop validation. Experimental results show consistent improvements over baselines across rigorous verification metrics. Our code is available at https://github.com/Jovanqing/AutoBM.

Artificial intelligence models have shown great potential in structure-based drug design, generating ligands with high binding affinities. However, existing models have often overlooked a crucial physical constraint: atoms must maintain a minimum pairwise distance to avoid separation violation, a phenomenon governed by the balance of attractive and repulsive forces. To mitigate such separation violations, we propose NucleusDiff. It models the interactions between atomic nuclei and their surrounding electron clouds by enforcing the distance constraint between the nuclei and manifolds. We quantitatively evaluate NucleusDiff using the CrossDocked2020 dataset and a COVID-19 therapeutic target, demonstrating that NucleusDiff reduces violation rate by up to 100.00% and enhances binding affinity by up to 22.16%, surpassing state-of-the-art models for structure-based drug design. We also provide qualitative analysis through manifold sampling, visually confirming the effectiveness of NucleusDiff in reducing separation violations and improving binding affinities.

Parametric computer-aided design (CAD) tools are the predominant way that engineers specify physical structures, from bicycle pedals to airplanes to printed circuit boards. The key characteristic of parametric CAD is that design intent is encoded not only via geometric primitives, but also by parameterized constraints between the elements. This relational specification can be viewed as the construction of a constraint program, allowing edits to coherently propagate to other parts of the design. Machine learning offers the intriguing possibility of accelerating the design process via generative modeling of these structures, enabling new tools such as autocompletion, constraint inference, and conditional synthesis. In this work, we present such an approach to generative modeling of parametric CAD sketches, which constitute the basic computational building blocks of modern mechanical design. Our model, trained on real-world designs from the SketchGraphs dataset, autoregressively synthesizes sketches as sequences of primitives, with initial coordinates, and constraints that reference back to the sampled primitives. As samples from the model match the constraint graph representation used in standard CAD software, they may be directly imported, solved, and edited according to downstream design tasks. In addition, we condition the model on various contexts, including partial sketches (primers) and images of hand-drawn sketches. Evaluation of the proposed approach demonstrates its ability to synthesize realistic CAD sketches and its potential to aid the mechanical design workflow.

Unmanned aerial vehicle (UAV) object detection requires compact detectors that retain small-object details under onboard computation and memory constraints. Repeated downsampling inlightweight networks weakens shallow spatial information, while manually adding attention orfusion modules may increase cost without stable gains. This study analyzes YOLOX-Nano underedge-deployment constraints by combining a P2 high-resolution detection branch with a quantum-inspired evolutionary algorithm (QIEA) for lightweight structure screening. The search space isdefined by lightweight priority and task specificity, and the evaluation jointly considers accuracy,floating-point operations (FLOPs), latency, memory consumption, and recall. On VisDrone, theP2 branch increases APamall by 31.10% over the YOLOX-Nano baseline. Compared with NanoDet-Plus with similar model size, YOLOX-Nano+-P2 improves APs0.ss by 17.5% and APamal by 44.9%.The QIEA-selected candidate obtains the highest Recallso, but +P2 remains the strongest AP-oriented variant after full training. Full 100-epoch verification of Random-best, GA-best, andSA/QUBO-best candidates further shows that proxy rankings do not necessarily transfer to finalAPse9s. These results support using P2 as the main small-object enhancement path and QIEA as alightweight tool for candidate screening and accuracy-cost analysis. The source code, configurationfiles, diagnostic scripts, and summarized results are available at https://github.com/Ming23233/UAV-QIEA-Edge-Detection

Understanding the physical structure is essential for real-world applications such as embodied agents, interactive design, and long-horizon manipulation. Yet, prevailing Vision-Language Model (VLM) evaluations still center on structure-agnostic, single-turn setups (e.g., VQA), which fail to assess agents' ability to reason about how geometry, contact, and support relations jointly constrain what actions are possible in a dynamic environment. To address this gap, we introduce the Causal Hierarchy of Actions and Interactions (CHAIN) benchmark, an interactive 3D, physics-driven testbed designed to evaluate whether models can understand, plan, and execute structured action sequences grounded in physical constraints. CHAIN shifts evaluation from passive perception to active problem solving, spanning tasks such as interlocking mechanical puzzles and 3D stacking and packing. We conduct a comprehensive study of state-of-the-art VLMs and diffusion-based models under unified interactive settings. Our results show that top-performing models still struggle to internalize physical structure and causal constraints, often failing to produce reliable long-horizon plans and cannot robustly translate perceived structure into effective actions. The project is available at https://social-ai-studio.github.io/CHAIN/.

Regardless of the particular task we want them to perform in an environment, there are often shared safety constraints we want our agents to respect. For example, regardless of whether it is making a sandwich or clearing the table, a kitchen robot should not break a plate. Manually specifying such a constraint can be both time-consuming and error-prone. We show how to learn constraints from expert demonstrations of safe task completion by extending inverse reinforcement learning (IRL) techniques to the space of constraints. Intuitively, we learn constraints that forbid highly rewarding behavior that the expert could have taken but chose not to. Unfortunately, the constraint learning problem is rather ill-posed and typically leads to overly conservative constraints that forbid all behavior that the expert did not take. We counter this by leveraging diverse demonstrations that naturally occur in multi-task settings to learn a tighter set of constraints. We validate our method with simulation experiments on high-dimensional continuous control tasks.

Mathematical researchers, especially those in early-career positions, face critical decisions about topic specialization with limited information about the collaborative environments of different research areas. The aim of this paper is to study how the popularity of a research topic is associated with the structure of that topic's collaboration network, as observed by a suite of measures capturing organizational structure at several scales. We apply these measures to 1,938 algorithmically discovered topics across 121,391 papers sourced from arXiv metadata during the period 2020--2025. Our analysis, which controls for the confounding effects of network size, reveals a structural dichotomy--we find that popular topics organize into modular "schools of thought," while niche topics maintain hierarchical core-periphery structures centered around established experts. This divide is not an artifact of scale, but represents a size-independent structural pattern correlated with popularity. We also document a "constraint reversal": after controlling for size, researchers in popular fields face greater structural constraints on collaboration opportunities, contrary to conventional expectations. Our findings suggest that topic selection is an implicit choice between two fundamentally different collaborative environments, each with distinct implications for a researcher's career. To make these structural patterns transparent to the research community, we developed the Math Research Compass (https://mathresearchcompass.com), an interactive platform providing data on topic popularity and collaboration patterns across mathematical topics.

An important feature of many real world facility location problems are capacity limits on the facilities. We show here how capacity constraints make it harder to design strategy proof mechanisms for facility location, but counter-intuitively can improve the guarantees on how well we can approximate the optimal solution.

It is common in graphic design humans visually arrange various elements according to their design intent and semantics. For example, a title text almost always appears on top of other elements in a document. In this work, we generate graphic layouts that can flexibly incorporate such design semantics, either specified implicitly or explicitly by a user. We optimize using the latent space of an off-the-shelf layout generation model, allowing our approach to be complementary to and used with existing layout generation models. Our approach builds on a generative layout model based on a Transformer architecture, and formulates the layout generation as a constrained optimization problem where design constraints are used for element alignment, overlap avoidance, or any other user-specified relationship. We show in the experiments that our approach is capable of generating realistic layouts in both constrained and unconstrained generation tasks with a single model. The code is available at https://github.com/ktrk115/const_layout .

Learning spatial-temporal correspondences in cardiac motion from images is important for understanding the underlying dynamics of cardiac anatomical structures. Many methods explicitly impose smoothness constraints such as the L_2 norm on the displacement vector field (DVF), while usually ignoring biomechanical feasibility in the transformation. Other geometric constraints either regularize specific regions of interest such as imposing incompressibility on the myocardium or introduce additional steps such as training a separate network-based regularizer on physically simulated datasets. In this work, we propose an explicit biomechanics-informed prior as regularization on the predicted DVF in modeling a more generic biomechanically plausible transformation within all cardiac structures without introducing additional training complexity. We validate our methods on two publicly available datasets in the context of 2D MRI data and perform extensive experiments to illustrate the effectiveness and robustness of our proposed methods compared to other competing regularization schemes. Our proposed methods better preserve biomechanical properties by visual assessment and show advantages in segmentation performance using quantitative evaluation metrics. The code is publicly available at https://github.com/Voldemort108X/bioinformed_reg.

We give a conceptual treatment of the notion of joints, marginals, and independence in the setting of categorical probability. This is achieved by endowing the usual probability monads (like the Giry monad) with a monoidal and an opmonoidal structure, mutually compatible (i.e. a bimonoidal structure). If the underlying monoidal category is cartesian monoidal, a bimonoidal structure is given uniquely by a commutative strength. However, if the underlying monoidal category is not cartesian monoidal, a strength is not enough to guarantee all the desired properties of joints and marginals. A bimonoidal structure is then the correct requirement for the more general case. We explain the theory and the operational interpretation, with the help of the graphical calculus for monoidal categories. We give a definition of stochastic independence based on the bimonoidal structure, compatible with the intuition and with other approaches in the literature for cartesian monoidal categories. We then show as an example that the Kantorovich monad on the category of complete metric spaces is a bimonoidal monad for a non-cartesian monoidal structure.

We introduce a learning framework for automated floorplan generation which combines generative modeling using deep neural networks and user-in-the-loop designs to enable human users to provide sparse design constraints. Such constraints are represented by a layout graph. The core component of our learning framework is a deep neural network, Graph2Plan, which converts a layout graph, along with a building boundary, into a floorplan that fulfills both the layout and boundary constraints. Given an input building boundary, we allow a user to specify room counts and other layout constraints, which are used to retrieve a set of floorplans, with their associated layout graphs, from a database. For each retrieved layout graph, along with the input boundary, Graph2Plan first generates a corresponding raster floorplan image, and then a refined set of boxes representing the rooms. Graph2Plan is trained on RPLAN, a large-scale dataset consisting of 80K annotated floorplans. The network is mainly based on convolutional processing over both the layout graph, via a graph neural network (GNN), and the input building boundary, as well as the raster floorplan images, via conventional image convolution.

We formalize constraint-based structure learning of the "true" causal graph from observed data when unobserved variables are also existent. We provide conditions for a "natural" family of constraint-based structure-learning algorithms that output graphs that are Markov equivalent to the causal graph. Under the faithfulness assumption, this natural family contains all exact structure-learning algorithms. We also provide a set of assumptions, under which any natural structure-learning algorithm outputs Markov equivalent graphs to the causal graph. These assumptions can be thought of as a relaxation of faithfulness, and most of them can be directly tested from (the underlying distribution) of the data, particularly when one focuses on structural causal models. We specialize the definitions and results for structural causal models.

With the widespread adoption of machine learning systems, the need to curtail their behavior has become increasingly apparent. This is evidenced by recent advancements towards developing models that satisfy robustness, safety, and fairness requirements. These requirements can be imposed (with generalization guarantees) by formulating constrained learning problems that can then be tackled by dual ascent algorithms. Yet, though these algorithms converge in objective value, even in non-convex settings, they cannot guarantee that their outcome is feasible. Doing so requires randomizing over all iterates, which is impractical in virtually any modern applications. Still, final iterates have been observed to perform well in practice. In this work, we address this gap between theory and practice by characterizing the constraint violation of Lagrangian minimizers associated with optimal dual variables, despite lack of convexity. To do this, we leverage the fact that non-convex, finite-dimensional constrained learning problems can be seen as parametrizations of convex, functional problems. Our results show that rich parametrizations effectively mitigate the issue of feasibility in dual methods, shedding light on prior empirical successes of dual learning. We illustrate our findings in fair learning tasks.

This work addresses minimum-weight design of undamped Euler-Bernoulli frame structures under subresonant single-frequency harmonic excitations, focusing on (robust) dynamic compliance and (robust) peak input power with ellipsoidal load uncertainty. We develop a semidefinite reformulation of robust dynamic compliance for subresonant single-frequency excitation and prove its equivalence to robust peak input power. We show that both these response measures admit an exact reformulation as a free-vibration eigenvalue constraint with design-independent mass augmentation, unifying static, dynamic, and modal requirements. Despite the nonconvex polynomial dependence on cross-sectional areas, certified bounds on global minimizers are obtained via the moment-sum-of-squares hierarchy of semidefinite relaxations. Benchmark studies on 10- and 35-segment frames corroborate the theory. For the 10-segment problem, we obtain the global optimum; for the 35-segment frame, we find high-quality locally-optimal designs that substantially improve on the best known one. We further fabricate and experimentally validate an additional design that closely matches the predictions of the model.

In this paper, we introduce tensor involved peridynamics, a unified framework for simulating both isotropic and anisotropic materials. While traditional peridynamics models effectively simulate isotropic materials, they face challenges with anisotropic materials and are prone to instability caused by zero energy modes. Our novel model extend the linear bond based peridynamics framework by incorporating the elastic tensor into the micrmodulus function, thereby ensuring stability for anisotropic materials without the need for additional corrections. For isotropic materials. the model mantains compatibility with conventional bond based peridynamics, assuming Possion's rations of 1/4 in 3D and 1/3 in 2D.Numerical experiments confirm the model's stability and accuracy across various scenarios. Additionally, we introduce a damage model for isotropic materials. validating its performance in predicting crack propagation paths in a 2D plate. The results show superior alignment with experimental date compared to traditional model.

Structural optimization is a popular method for designing objects such as bridge trusses, airplane wings, and optical devices. Unfortunately, the quality of solutions depends heavily on how the problem is parameterized. In this paper, we propose using the implicit bias over functions induced by neural networks to improve the parameterization of structural optimization. Rather than directly optimizing densities on a grid, we instead optimize the parameters of a neural network which outputs those densities. This reparameterization leads to different and often better solutions. On a selection of 116 structural optimization tasks, our approach produces the best design 50% more often than the best baseline method.

Any optimization algorithm programming interface can be seen as a black-box function with additional free parameters. In this spirit, simulated annealing (SA) can be implemented in pseudo-code within the dimensions of a single slide with free parameters relating to the annealing schedule. Such an implementation, however, necessarily neglects much of the structure necessary to take advantage of advances in computing resources and algorithmic breakthroughs. Simulated annealing is often introduced in myriad disciplines, from discrete examples like the Traveling Salesman Problem (TSP) to molecular cluster potential energy exploration or even explorations of a protein's configurational space. Theoretical guarantees also demand a stricter structure in terms of statistical quantities, which cannot simply be left to the user. We will introduce several standard paradigms and demonstrate how these can be "lifted" into a unified framework using object-oriented programming in Python. We demonstrate how clean, interoperable, reproducible programming libraries can be used to access and rapidly iterate on variants of Simulated Annealing in a manner which can be extended to serve as a best practices blueprint or design pattern for a data-driven optimization library.

Autonomous wire harness assembly requires robots to manipulate complex branched cables with high precision and reliability. A key challenge in automating this process is predicting how these flexible and branched structures behave under manipulation. Without accurate predictions, it is difficult for robots to reliably plan or execute assembly operations. While existing research has made progress in modeling single-threaded Deformable Linear Objects (DLOs), extending these approaches to Branched Deformable Linear Objects (BDLOs) presents fundamental challenges. The junction points in BDLOs create complex force interactions and strain propagation patterns that cannot be adequately captured by simply connecting multiple single-DLO models. To address these challenges, this paper presents Differentiable discrete branched Elastic rods for modeling Furcated DLOs in real-Time (DEFT), a novel framework that combines a differentiable physics-based model with a learning framework to: 1) accurately model BDLO dynamics, including dynamic propagation at junction points and grasping in the middle of a BDLO, 2) achieve efficient computation for real-time inference, and 3) enable planning to demonstrate dexterous BDLO manipulation. A comprehensive series of real-world experiments demonstrates DEFT's efficacy in terms of accuracy, computational speed, and generalizability compared to state-of-the-art alternatives. Project page:https://roahmlab.github.io/DEFT/.

The widespread use of neural networks across different scientific domains often involves constraining them to satisfy certain symmetries, conservation laws, or other domain knowledge. Such constraints are often imposed as soft penalties during model training and effectively act as domain-specific regularizers of the empirical risk loss. Physics-informed neural networks is an example of this philosophy in which the outputs of deep neural networks are constrained to approximately satisfy a given set of partial differential equations. In this work we review recent advances in scientific machine learning with a specific focus on the effectiveness of physics-informed neural networks in predicting outcomes of physical systems and discovering hidden physics from noisy data. We will also identify and analyze a fundamental mode of failure of such approaches that is related to numerical stiffness leading to unbalanced back-propagated gradients during model training. To address this limitation we present a learning rate annealing algorithm that utilizes gradient statistics during model training to balance the interplay between different terms in composite loss functions. We also propose a novel neural network architecture that is more resilient to such gradient pathologies. Taken together, our developments provide new insights into the training of constrained neural networks and consistently improve the predictive accuracy of physics-informed neural networks by a factor of 50-100x across a range of problems in computational physics. All code and data accompanying this manuscript are publicly available at https://github.com/PredictiveIntelligenceLab/GradientPathologiesPINNs.

Deployed language models must produce outputs that are both correct and format-compliant. We study this structured-output reliability gap using two mathematical benchmarks -- GSM8K and MATH -- as a controlled testbed: ground truth is unambiguous and the output contract is strict (JSON with required fields). We evaluate three 7-9B models under five prompting strategies and report output accuracy -- the joint event of mathematical correctness and valid JSON structure -- as the primary metric. A systematic format failure emerges: NAIVE prompting (no system prompt) achieves up to 85% task accuracy on GSM8K but 0% output accuracy across all models and datasets. REFERENCE prompting (a minimal hand-written JSON format prompt) fares little better, yielding 0% output accuracy for two of four models tested. Constrained decoding enforces syntactic validity but incurs 3.6x-8.2x latency overhead and in several settings degrades task performance substantially. To overcome this limitation, we developed AloLab, an iterative system-prompt optimizer (meta-agent: Claude Sonnet 4.5) requiring only black-box API access to the target model; it reaches 84-87% output accuracy on GSM8K and 34-40% on MATH across five independent runs per model, with 29/30 paired McNemar comparisons against the best static prompt significant at p < 0.05, at near-NAIVE inference latency and without model fine-tuning. The same format failure extends to GPT-4o (OpenAI, 2024), a proprietary closed-source model: REFERENCE achieves 0% output accuracy due to systematic markdown-fence wrapping, while AloLab reaches 95.2% [94.8, 95.6]. An ablation replacing the Sonnet 4.5 meta-agent with Claude 3 Haiku reduces mean output accuracy to 61.0% and increases run-to-run standard deviation from <1 pp to 21.8 pp, confirming that meta-agent capability is a primary driver of optimization quality.

As the rapid progression of practical applications based on Large Language Models continues, the importance of extrapolating performance has grown exponentially in the research domain. In our study, we identified an anomalous behavior in Transformer models that had been previously overlooked, leading to a chaos around closest tokens which carried the most important information. We've coined this discovery the "headache of Transformers". To address this at its core, we introduced a novel self-attention structure named Collinear Constrained Attention (CoCA). This structure can be seamlessly integrated with existing extrapolation, interpolation methods, and other optimization strategies designed for traditional Transformer models. We have achieved excellent extrapolating performance even for 16 times to 24 times of sequence lengths during inference without any fine-tuning on our model. We have also enhanced CoCA's computational and spatial efficiency to ensure its practicality. We plan to open-source CoCA shortly. In the meantime, we've made our code available in the appendix for reappearing experiments.

Structured channel pruning has been shown to significantly accelerate inference time for convolution neural networks (CNNs) on modern hardware, with a relatively minor loss of network accuracy. Recent works permanently zero these channels during training, which we observe to significantly hamper final accuracy, particularly as the fraction of the network being pruned increases. We propose Soft Masking for cost-constrained Channel Pruning (SMCP) to allow pruned channels to adaptively return to the network while simultaneously pruning towards a target cost constraint. By adding a soft mask re-parameterization of the weights and channel pruning from the perspective of removing input channels, we allow gradient updates to previously pruned channels and the opportunity for the channels to later return to the network. We then formulate input channel pruning as a global resource allocation problem. Our method outperforms prior works on both the ImageNet classification and PASCAL VOC detection datasets.

Text Generation has achieved remarkable performance using large language models. It has also been recently well-studied that these large language models are capable of creative generation tasks but prominently for high-resource languages. This prompts a fundamental question: Is there a way to utilize these (large) language models for structured poetry generation in a low-resource language, such as Sanskrit? We present Chandomitra, an English input to structured Sanskrit Poetry translation dataset, specifically adhering to the Anushtubh meter. We benchmark various open and closed models, and scrutinize specialized techniques such as constrained decoding and instruction fine-tuning, for the proposed task. Our constrained decoding methodology achieves 99.86% syntactic accuracy in generating metrically valid Sanskrit poetry, outperforming GPT-4o (1-shot: 31.24%). Our best-performing instruction-tuned model, on the other hand, performs better in semantic coherence with the English input, at the expense of slightly lower syntactic accuracy. Human evaluation further reveals that instruction fine-tuned model is better able to capture the poetic aspects. Data and Code are available.

We propose constrained causal Bayesian optimization (cCBO), an approach for finding interventions in a known causal graph that optimize a target variable under some constraints. cCBO first reduces the search space by exploiting the graph structure and, if available, an observational dataset; and then solves the restricted optimization problem by modelling target and constraint quantities using Gaussian processes and by sequentially selecting interventions via a constrained expected improvement acquisition function. We propose different surrogate models that enable to integrate observational and interventional data while capturing correlation among effects with increasing levels of sophistication. We evaluate cCBO on artificial and real-world causal graphs showing successful trade off between fast convergence and percentage of feasible interventions.

We explore the use of large pretrained language models as few-shot semantic parsers. The goal in semantic parsing is to generate a structured meaning representation given a natural language input. However, language models are trained to generate natural language. To bridge the gap, we use language models to paraphrase inputs into a controlled sublanguage resembling English that can be automatically mapped to a target meaning representation. Our results demonstrate that with only a small amount of data and very little code to convert into English-like representations, our blueprint for rapidly bootstrapping semantic parsers leads to surprisingly effective performance on multiple community tasks, greatly exceeding baseline methods also trained on the same limited data.

Large Action Models (LAMs) extend large language models by enabling autonomous decision-making and tool execution, making them promising for automating scientific workflows. However, scientific workflows impose strict requirements on reproducibility, auditability, and deterministic execution, which are not satisfied by generic LLM-based agents. Unconstrained action generation can lead to silent state changes, non-deterministic executions, and irreproducible experimental results, limiting the applicability of LAMs in scientific settings. In this paper, we propose R-LAM, a reproducibility-constrained framework for applying Large Action Models to scientific workflow automation. R-LAM introduces structured action schemas, deterministic execution policies, and explicit provenance tracking to ensure that every action and intermediate artifact is auditable and replayable. The framework supports failure-aware execution loops and controlled workflow forking, enabling iterative experimentation without compromising reproducibility. We implement R-LAM as a lightweight Python framework and release it as an open-source PyPI package to facilitate reproducible research. An experimental evaluation of representative scientific workflows demonstrates that R-LAM improves reproducibility success rates and execution reliability compared to unconstrained LLM-based agents, while retaining adaptive control over workflow execution.

We introduce Humanoid-GPT, a GPT-style Transformer with causal attention trained on a billion-scale motion corpus for whole-body control. Unlike prior shallow MLP trackers constrained by scarce data and an agility-generalization trade-off, Humanoid-GPT is pre-trained on a 2B-frame retargeted corpus that unifies all major mocap datasets with large-scale in-house recordings. Scaling both data and model capacity yields a single generative Transformer that tracks highly dynamic behaviors while achieving unprecedented zero-shot generalization to unseen motions and control tasks. Extensive experiments and scaling analyses show that our model establishes a new performance frontier, demonstrating robust zero-shot generalization to unseen tasks while simultaneously tracking highly dynamic and complex motions.

Byte Pair Encoding (BPE) tokenizers, widely used in Large Language Models, face challenges in multilingual settings, including penalization of non-Western scripts and the creation of tokens with partial UTF-8 sequences. Pretokenization, often reliant on complex regular expressions, can also introduce fragility and unexpected edge cases. We propose SCRIPT (Script Category Representation in PreTokenization), a novel encoding scheme that bypasses UTF-8 byte conversion by using initial tokens based on Unicode script and category properties. This approach enables a simple, rule-based pretokenization strategy that respects script boundaries, offering a robust alternative to pretokenization strategies based on regular expressions. We also introduce and validate a constrained BPE merging strategy that enforces character integrity, applicable to both SCRIPT-BPE and byte-based BPE. Our experiments demonstrate that SCRIPT-BPE achieves competitive compression while eliminating encoding-based penalties for non-Latin-script languages.

Training large-scale neural networks requires solving nonconvex optimization where the choice of optimizer fundamentally determines both convergence behavior and computational efficiency. While adaptive methods like Adam have long dominated practice, the recently proposed Muon optimizer achieves superior performance through orthogonalized momentum updates that enforce isotropic geometry with uniform singular values. However, this strict isotropy discards potentially valuable curvature information encoded in gradient spectra, motivating optimization methods that balance geometric structure with adaptivity. We introduce FISMO (Fisher-Structured Momentum-Orthogonalized) optimizer, which generalizes isotropic updates to incorporate anisotropic curvature information through Fisher information geometry. By reformulating the optimizer update as a trust-region problem constrained by a Kronecker-factored Fisher metric, FISMO achieves structured preconditioning that adapts to local loss landscape geometry while maintaining computational tractability. We establish convergence guarantees for FISMO in stochastic nonconvex settings, proving an O(1/T) rate for the expected squared gradient norm with explicit characterization of variance reduction through mini-batching. Empirical evaluation on image classification and language modeling benchmarks demonstrates that FISMO achieves superior training efficiency and final performance compared to established baselines.

Recently, multi-time-scale agent architectures have extended the ubiquitous single-loop paradigm by introducing temporal hierarchies with distinct cognitive layers. While yielding substantial performance gains, this diversification fundamentally compromises the coordination stability intrinsic to unified agent systems, which causes severe inter-layer conflicts, unbounded error propagation, and restricted scalability. To address these challenges, we propose Constrained Temporal Hierarchical Architecture (CTHA), a general framework that projects the inter-layer communication space onto structured manifolds to restore coordination stability, while incorporating principled arbitration mechanisms to ensure coherent decision-making. Specifically, CTHA enforces three key constraints: (1) Message Contract Constraints that formalize information flow between layers via typed summary, plan, and policy packets; (2) Authority Manifold Constraints that bound each layer's decision space according to its temporal scope; and (3) Arbiter Resolution Constraints that guarantee conflict-free composition of multi-layer decisions. Empirical experiments demonstrate that CTHA is effective for complex task execution at scale, offering 47% reduction in failure cascades, 2.3x improvement in sample efficiency, and superior scalability compared to unconstrained hierarchical baselines. We anticipate that CTHA, as a principled extension of temporal hierarchies, will contribute to a deeper understanding of multi-agent coordination and suggest promising directions for the evolution of robust autonomous systems.

Large language models (LLMs) have shown promising performance across diverse domains. Many practical applications of LLMs, such as code completion and structured data extraction, require adherence to syntactic constraints specified by a formal language. Yet, due to their probabilistic nature, LLM output is not guaranteed to adhere to such formal languages. Prior work has proposed constrained decoding as a means to restrict LLM generation to particular formal languages. However, existing works are not applicable to the emerging paradigm of diffusion LLMs, when used in practical scenarios such as the generation of formally correct C++ or JSON output. In this paper we address this challenge and present the first constrained decoding method for diffusion models, one that can handle formal languages captured by context-free grammars. We begin by reducing constrained decoding to the more general additive infilling problem, which asks whether a partial output can be completed to a valid word in the target language. This problem also naturally subsumes the previously unaddressed multi-region infilling constrained decoding. We then reduce this problem to the task of deciding whether the intersection of the target language and a regular language is empty and present an efficient algorithm to solve it for context-free languages. Empirical results on various applications, such as C++ code infilling and structured data extraction in JSON, demonstrate that our method achieves near-perfect syntactic correctness while consistently preserving or improving functional correctness. Importantly, our efficiency optimizations ensure that the computational overhead remains practical.

The Mixture of Experts (MoE) architecture has emerged as a powerful paradigm for scaling large language models (LLMs) while maintaining inference efficiency. However, their enormous memory requirements make them prohibitively expensive to fine-tune or deploy in resource-constrained environments. To address this challenge, we introduce SlimMoE, a multi-stage compression framework for transforming large MoE models into much smaller, efficient variants without incurring the prohibitive costs of training from scratch. Our method systematically reduces parameter counts by slimming experts and transferring knowledge through intermediate stages, effectively mitigating the performance degradation common in one-shot pruning approaches. Using this framework, we compress Phi 3.5-MoE (41.9B total/6.6B activated parameters) to create Phi-mini-MoE (7.6B total/2.4B activated parameters) and Phi-tiny-MoE (3.8B total/1.1B activated parameters) using only 400B tokens--less than 10% of the original model's training data. These compressed models can be fine-tuned on a single GPU (A100 for Phi-mini-MoE, A6000 for Phi-tiny-MoE), making them highly suitable for academic and resource-limited settings. Our experiments demonstrate that these compressed models outperform others of similar size and remain competitive with larger models. For instance, Phi-mini-MoE achieves similar or better performance to Phi-3-mini using only 2/3 of the activated parameters and yields comparable MMLU scores to Llama 3.1 8B despite having significantly lower latency. Our findings demonstrate that structured pruning combined with staged distillation offers an effective path to creating high-quality, compact MoE models, paving the way for broader adoption of MoE architectures. We make our models publicly available at https://huggingface.co/microsoft/Phi-mini-MoE-instruct and https://huggingface.co/microsoft/Phi-tiny-MoE-instruct .

The integration of Reinforcement Learning (RL) into flow matching models for text-to-image (T2I) generation has driven substantial advances in generation quality. However, these gains often come at the cost of exhaustive exploration and inefficient sampling strategies due to slight variation in the sampling group. Building on this insight, we propose Dynamic-TreeRPO, which implements the sliding-window sampling strategy as a tree-structured search with dynamic noise intensities along depth. We perform GRPO-guided optimization and constrained Stochastic Differential Equation (SDE) sampling within this tree structure. By sharing prefix paths of the tree, our design effectively amortizes the computational overhead of trajectory search. With well-designed noise intensities for each tree layer, Dynamic-TreeRPO can enhance the variation of exploration without any extra computational cost. Furthermore, we seamlessly integrate Supervised Fine-Tuning (SFT) and RL paradigm within Dynamic-TreeRPO to construct our proposed LayerTuning-RL, reformulating the loss function of SFT as a dynamically weighted Progress Reward Model (PRM) rather than a separate pretraining method. By associating this weighted PRM with dynamic-adaptive clipping bounds, the disruption of exploration process in Dynamic-TreeRPO is avoided. Benefiting from the tree-structured sampling and the LayerTuning-RL paradigm, our model dynamically explores a diverse search space along effective directions. Compared to existing baselines, our approach demonstrates significant superiority in terms of semantic consistency, visual fidelity, and human preference alignment on established benchmarks, including HPS-v2.1, PickScore, and ImageReward. In particular, our model outperforms SoTA by 4.9%, 5.91%, and 8.66% on those benchmarks, respectively, while improving the training efficiency by nearly 50%.

The rapid progress of large language models (LLMs) is increasingly constrained by memory and deployment costs, motivating compression methods for practical deployment. Many state-of-the-art compression pipelines leverage the low-rank structure of trained weight matrices, a phenomenon often associated with the properties of popular optimizers such as Adam. In this context, Muon is a recently proposed optimizer that improves LLM pretraining via full-rank update steps, but its induced weight-space structure has not been characterized yet. In this work, we report a surprising empirical finding: despite imposing full-rank updates, Muon-trained models exhibit pronounced low-rank structure in their weight matrices and are readily compressible under standard pipelines. Motivated by this insight, we propose NuMuon, which augments Muon with a nuclear-norm constraint on the update direction, further constraining the learned weights toward low-rank structure. Across billion-parameter-scale models, we show that NuMuon increases weight compressibility and improves post-compression model quality under state-of-the-art LLM compression pipelines while retaining Muon's favorable convergence behavior.

We propose SADGE, a quantitative similarity metric that predicts the performance of synthetic image datasets for common computer vision tasks without downstream model training. Estimating whether a synthetic dataset will lead to a model that performs well on real-world data remains a bottleneck in model development. Existing evaluation metrics (e.g., PSNR, FID, CLIP) primarily measure semantic alignment between real and synthetic images (Appearance Similarity Score). Less commonly, structural similarity between images is considered to assess the domain gap (Geometric Similarity Score). However, to the best of our knowledge there exists no studies that evaluate which similarity metric is the best downstream predictor for a given synthetic dataset. In this paper, we show over a wide variety of different synthetic datasets and downstream tasks that neither appearance nor geometry alone can reliably predict downstream performance; rather, it is their non-linear interplay that dictates synthetic data utility. Specifically, we measure how commonly used Appearance and Geometric Similarity metrics computed between synthetic and real images correlate with downstream performance in object detection, semantic segmentation, and pose estimation. Across five public synthetic-to-real benchmark families and 15 dataset-level variants (79k image pairs), SADGE achieves the strongest association with downstream transfer performance under both linear and rank-based criteria, reaching Pearson r=0.88 and Spearman rho=0.77. We compute for each combination of geometry-based methods and appearance-based approaches SADGE scores across all benchmark families. The best configuration is obtained by fusing DINOv3 appearance similarity with MASt3R geometric consistency through a constrained bilinear interaction, outperforming both the strongest geometry-only baseline and the strongest appearance-only baseline .

Content Warning: This paper may contain unsafe or harmful content generated by LLMs that may be offensive to readers. Large Language Models (LLMs) increasingly serve as tooling platforms through structured output APIs, but the grammar-guided decoding that powers this feature opens a critical control-plane attack surface orthogonal to traditional data-plane vulnerabilities. We introduce Constrained Decoding Attack (CDA), a new jailbreak class that targets the LLM control plane. CDA is best characterized as a control-to-semantic pipeline: (1) schema-enforced logit masking injects a malicious prefix into the generation trajectory, and (2) the model itself completes the harmful intent. Unlike data-plane jailbreaks that rely on bypassing alignment with visible inputs, CDA acts on the decoding process itself, so internal safety alignment alone cannot stop it. We instantiate CDA with EnumAttack, which hides malicious content in enum fields, and the more evasive DictAttack, which decouples the payload across a benign prompt and a dictionary-based grammar. Across 13 proprietary/open-weight models and five standard benchmarks, DictAttack achieves 94.3--99.5% Attack Success Rate (ASR) on flagship models including gpt-5, gemini-2.5-pro, deepseek-r1, and gpt-oss-120b. While basic grammar auditing mitigates EnumAttack, DictAttack still sustains 75.8% ASR against SOTA jailbreak guardrails, exposing a "semantic gap" that demands cross-plane defenses bridging the data and control planes. Project page and code are available at https://ict-cda.github.io/.

Knowledge Graph-based Question Answering (KGQA) plays a pivotal role in complex reasoning tasks but remains constrained by two persistent challenges: the structural heterogeneity of Knowledge Graphs(KGs) often leads to semantic mismatch during retrieval, while existing reasoning path retrieval methods lack a global structural perspective. To address these issues, we propose Structure-Tracing Evidence Mining (STEM), a novel framework that reframes multi-hop reasoning as a schema-guided graph search task. First, we design a Semantic-to-Structural Projection pipeline that leverages KG structural priors to decompose queries into atomic relational assertions and construct an adaptive query schema graph. Subsequently, we execute globally-aware node anchoring and subgraph retrieval to obtain the final evidence reasoning graph from KG. To more effectively integrate global structural information during the graph construction process, we design a Triple-Dependent GNN (Triple-GNN) to generate a Global Guidance Subgraph (Guidance Graph) that guides the construction. STEM significantly improves both the accuracy and evidence completeness of multi-hop reasoning graph retrieval, and achieves State-of-the-Art performance on multiple multi-hop benchmarks.

Neuro-symbolic systems aim to combine the expressive structure of symbolic logic with the flexibility of neural learning; yet, generative models typically lack mechanisms to enforce declarative constraints at generation time. We propose Logic-Guided Vector Fields (LGVF), a neuro-symbolic framework that injects symbolic knowledge, specified as differentiable relaxations of logical constraints, into flow matching generative models. LGVF couples two complementary mechanisms: (1) a training-time logic loss that penalizes constraint violations along continuous flow trajectories, with weights that emphasize correctness near the target distribution; and (2) an inference-time adjustment that steers sampling using constraint gradients, acting as a lightweight, logic-informed correction to the learned dynamics. We evaluate LGVF on three constrained generation case studies spanning linear, nonlinear, and multi-region feasibility constraints. Across all settings, LGVF reduces constraint violations by 59-82% compared to standard flow matching and achieves the lowest violation rates in each case. In the linear and ring settings, LGVF also improves distributional fidelity as measured by MMD, while in the multi-obstacle setting, we observe a satisfaction-fidelity trade-off, with improved feasibility but increased MMD. Beyond quantitative gains, LGVF yields constraint-aware vector fields exhibiting emergent obstacle-avoidance behavior, routing samples around forbidden regions without explicit path planning.

Large language model (LLM) contexts are typically constructed using retrieval-augmented generation (RAG), which involves ranking and selecting the top-k passages. The approach causes fragmentation in information graphs in document structures, over-retrieval, and duplication of content alongside insufficient query context, including 2nd and 3rd order facets. In this paper, a structure-informed and diversity-constrained context bubble construction framework is proposed that assembles coherent, citable bundles of spans under a strict token budget. The method preserves and exploits inherent document structure by organising multi-granular spans (e.g., sections and rows) and using task-conditioned structural priors to guide retrieval. Starting from high-relevance anchor spans, a context bubble is constructed through constrained selection that balances query relevance, marginal coverage, and redundancy penalties. It will explicitly constrain diversity and budget, producing compact and informative context sets, unlike top-k retrieval. Moreover, a full retrieval is emitted that traces the scoring and selection choices of the records, thus providing auditability and deterministic tuning. Experiments on enterprise documents demonstrate the efficiency of context bubble as it significantly reduces redundant context, is better able to cover secondary facets and has a better answer quality and citation faithfulness within a limited context window. Ablation studies demonstrate that both structural priors as well as diversity constraint selection are necessary; removing either component results in a decline in coverage and an increase in redundant or incomplete context.

Large climate-model ensembles are computationally expensive; yet many downstream analyses would benefit from additional, statistically consistent realizations of spatiotemporal climate variables. We study a generative modeling approach for producing new realizations from a limited set of available runs by transferring structure learned across an ensemble. Using monthly near-surface temperature time series from ten independent reanalysis realizations (ERA5), we find that a vanilla conditional variational autoencoder (CVAE) trained jointly across realizations yields a fragmented latent space that fails to generalize to unseen ensemble members. To address this, we introduce a latent-constrained CVAE (LC-CVAE) that enforces cross-realization homogeneity of latent embeddings at a small set of shared geographic 'anchor' locations. We then use multi-output Gaussian process regression in the latent space to predict latent coordinates at unsampled locations in a new realization, followed by decoding to generate full time series fields. Experiments and ablations demonstrate (i) instability when training on a single realization, (ii) diminishing returns after incorporating roughly five realizations, and (iii) a trade-off between spatial coverage and reconstruction quality that is closely linked to the average neighbor distance in latent space.

Large language models (LLMs) exhibit strong capabilities as decision-making agents by interleaving reasoning and actions, as seen in ReAct-style frameworks. Yet, their practical deployment is constrained by high inference costs and large model sizes. We propose Structured Agent Distillation, a framework that compresses large LLM-based agents into smaller student models while preserving both reasoning fidelity and action consistency. Unlike standard token-level distillation, our method segments trajectories into {[REASON]} and {[ACT]} spans, applying segment-specific losses to align each component with the teacher's behavior. This structure-aware supervision enables compact agents to better replicate the teacher's decision process. Experiments on ALFWorld, HotPotQA-ReAct, and WebShop show that our approach consistently outperforms token-level and imitation learning baselines, achieving significant compression with minimal performance drop. Scaling and ablation results further highlight the importance of span-level alignment for efficient and deployable agents.

The advancement of visual language models (VLMs) has enhanced mobile device operations, allowing simulated human-like actions to address user requirements. Current VLM-based mobile operating assistants can be structured into three levels: task, subtask, and action. The subtask level, linking high-level goals with low-level executable actions, is crucial for task completion but faces two challenges: ineffective subtasks that lower-level agent cannot execute and inefficient subtasks that fail to contribute to the completion of the higher-level task. These challenges stem from VLM's lack of experience in decomposing subtasks within GUI scenarios in multi-agent architecture. To address these, we propose a new mobile assistant architecture with constrained high-frequency o}ptimized planning (CHOP). Our approach overcomes the VLM's deficiency in GUI scenarios planning by using human-planned subtasks as the basis vector. We evaluate our architecture in both English and Chinese contexts across 20 Apps, demonstrating significant improvements in both effectiveness and efficiency. Our dataset and code is available at https://github.com/Yuqi-Zhou/CHOP

Large Language Models (LLMs) are often asked to generate structured outputs that obey precise syntactic rules, such as code snippets or formatted data. Grammar-constrained decoding (GCD) can guarantee that LLM outputs matches such rules by masking out tokens that will provably lead to outputs that do not belong to a specified context-free grammar (CFG). To guarantee soundness, GCD algorithms have to compute how a given LLM subword tokenizer can align with the tokens used by a given context-free grammar and compute token masks based on this information. Doing so efficiently is challenging and existing GCD algorithms require tens of minutes to preprocess common grammars. We present a new GCD algorithm together with an implementation that offers 17.71x faster offline preprocessing than existing approaches while preserving state-of-the-art efficiency in online mask computation.

High demand for computation resources severely hinders deployment of large-scale Deep Neural Networks (DNN) in resource constrained devices. In this work, we propose a Structured Sparsity Learning (SSL) method to regularize the structures (i.e., filters, channels, filter shapes, and layer depth) of DNNs. SSL can: (1) learn a compact structure from a bigger DNN to reduce computation cost; (2) obtain a hardware-friendly structured sparsity of DNN to efficiently accelerate the DNNs evaluation. Experimental results show that SSL achieves on average 5.1x and 3.1x speedups of convolutional layer computation of AlexNet against CPU and GPU, respectively, with off-the-shelf libraries. These speedups are about twice speedups of non-structured sparsity; (3) regularize the DNN structure to improve classification accuracy. The results show that for CIFAR-10, regularization on layer depth can reduce 20 layers of a Deep Residual Network (ResNet) to 18 layers while improve the accuracy from 91.25% to 92.60%, which is still slightly higher than that of original ResNet with 32 layers. For AlexNet, structure regularization by SSL also reduces the error by around ~1%. Open source code is in https://github.com/wenwei202/caffe/tree/scnn

The applications of LLM Agents are becoming increasingly complex and diverse, leading to a high demand for structured outputs that can be parsed into code, structured function calls, and embodied agent commands. These developments bring significant demands for structured generation in LLM inference. Context-free grammar is a flexible approach to enable structured generation via constrained decoding. However, executing context-free grammar requires going through several stack states over all tokens in vocabulary during runtime, bringing non-negligible overhead for structured generation. In this paper, we propose XGrammar, a flexible and efficient structure generation engine for large language models. XGrammar accelerates context-free grammar execution by dividing the vocabulary into context-independent tokens that can be prechecked and context-dependent tokens that need to be interpreted during runtime. We further build transformations to expand the grammar context and reduce the number of context-independent tokens. Additionally, we build an efficient persistent stack to accelerate the context-dependent token checks. Finally, we co-design the grammar engine with LLM inference engine to overlap grammar computation with GPU executions. Evaluation results show that XGrammar can achieve up to 100x speedup over existing solutions. Combined with an LLM inference engine, it can generate near-zero overhead structure generation in end-to-end low-LLM serving.

Despite the remarkable success of Large Language Models (LLMs), the massive size poses significant deployment challenges, particularly on resource-constrained hardware. While existing LLM compression methods focus on quantization, pruning remains relatively unexplored due to the high cost of training-based approaches and data collection challenges. One-shot pruning methods, although cost-effective and data-free, have become dominant in LLM pruning, but lead to performance decline under the structured pruning setting. In this work, we introduce a new paradigm for structurally pruning LLMs, called Compresso. Our approach, through the collaboration of the proposed resource-efficient pruning algorithm and the LLM itself, learns optimal pruning decisions during the training process. Compresso addresses the challenges of expensive training costs and data collection by incorporating Low-Rank Adaptation (LoRA) into the L_0 regularization during the instruction tuning process. Then, we further augment the pruning algorithm by introducing a collaborative prompt that fosters collaboration between the LLM and the pruning algorithm, significantly boosting the overall performance. To this end, Compresso prunes LLaMA-7B to 5.4B, maintaining original performance and even surpassing LLaMA-7B in reading comprehension by 2.62%. Extensive experiments demonstrate that Compresso significantly outperforms one-shot pruning baselines across various sparsity ratios, achieving up to 2.21%, 11.43%, 7.04%, and 4.81% higher scores on the commonsense reasoning, reading comprehension, MMLU, and BBH benchmarks, respectively.

Reinforcement Learning (RL) has demonstrated significant potential for improving Vision-Language-Action (VLA) models on complex manipulation tasks. However, its practical scalability remains severely limited by the substantial cost of environmental interactions. In this work, we first investigate the exploration stagnation bottleneck in current VLA-RL frameworks and reveal that trajectory diversity is fundamentally more important to sample efficiency than the sheer quantity of collected rollouts. Motivated by these insights, we introduce RL Exploration Token (ExToken), a simple yet general framework that condition VLA policies on discrete behavioral priors derived from offline demonstrations for structured exploration. By conditioning the policy on different tokens during rollout collection, ExToken encourages the agent to explore diverse behavioral modes, substantially improving state-action coverage and exploration efficiency. To bridge exploration during training with deterministic inference at deployment, ExToken further incorporates a state-conditioned token selector that adaptively predicts effective behavioral modes for unseen scenarios. Extensive experiments across simulated and real-world robotic manipulation tasks demonstrate that ExToken consistently accelerates convergence, improves task performance, and exhibits strong robustness under highly constrained interaction budgets.

In real home deployments, household agents must often operate from a complete household scene and a situated household request, rather than from a clean task specification. Such requests require agents to identify task-relevant entities, recover intended task conditions, and resolve ordering constraints from the surrounding scene context. We formalize this capability as full-scene household reasoning: given a complete household scene and a situated household request, an agent must infer executable task structure before producing a grounded skill-level action sequence. This setting is challenging because complete household scenes contain substantial task-irrelevant information, making direct complete-scene prompting inefficient and error-prone. In practical deployment, this challenge is further amplified by privacy and local compute constraints, which favor compact open-weight models with limited long-context reasoning ability. We propose TaskGround, a training-free and model-agnostic Ground-Infer-Execute framework that grounds complete scenes into compact task-relevant scene slices, infers executable task structure, and compiles it into grounded skill-level action sequences. To evaluate this setting, we introduce FullHome, a human-validated evaluation suite of 400 household tasks spanning diverse home-scale environments and both goal-oriented and process-constrained requirements. On FullHome, TaskGround improves task success rates by large margins across both proprietary and open-weight models. Notably, it makes Qwen3.5-9B competitive with GPT-5 under direct complete-scene prompting while reducing total input-token cost by up to 18x. Our results identify executable task-structure inference as a central bottleneck in full-scene household reasoning and show that structured grounding can make compact local models substantially more effective for practical household deployment.

The deployment of intelligent reinforcement learning (RL) agents on resource-constrained edge devices remains a fundamental challenge due to the substantial memory, computational, and energy requirements of modern deep learning systems. While large language models (LLMs) have emerged as powerful architectures for decision-making agents, their multi-billion parameter scale confines them to cloud-based deployment, raising concerns about latency, privacy, and connectivity dependence. We introduce BitRL, a framework for building RL agents using 1-bit quantized language models that enables practical on-device learning and inference under severe resource constraints. Leveraging the BitNet b1.58 architecture with ternary weights (-1, 0, +1) and an optimized inference stack, BitRL achieves 10-16x memory reduction and 3-5x energy efficiency improvements over full-precision baselines while maintaining 85-98 percent of task performance across benchmarks. We provide theoretical analysis of quantization as structured parameter perturbation, derive convergence bounds for quantized policy gradients under frozen-backbone architectures, and identify the exploration-stability trade-off in extreme quantization. Our framework systematically integrates 1-bit quantized language models with reinforcement learning for edge deployment and demonstrates effectiveness on commodity hardware.

Text-attributed graphs integrate semantic information of node texts with topological structure, offering significant value in various applications such as document classification and information extraction. Existing approaches typically encode textual content using language models (LMs), followed by graph neural networks (GNNs) to process structural information. However, during the LM-based text encoding phase, most methods not only perform semantic interaction solely at the word-token granularity, but also neglect the structural dependencies among texts from different nodes. In this work, we propose DuConTE, a dual-granularity text encoder with topology-constrained attention. The model employs a cascaded architecture of two pretrained LMs, encoding semantics first at the word-token granularity and then at the node granularity. During the self-attention computation in each LM, we dynamically adjust the attention mask matrix based on node connectivity, guiding the model to learn semantic correlations informed by the graph structure. Furthermore, when composing node representations from word-token embeddings, we separately evaluate the importance of tokens under the center-node context and the neighborhood context, enabling the capture of more contextually relevant semantic information. Extensive experiments on multiple benchmark datasets demonstrate that DuConTE achieves state-of-the-art performance on the majority of them.

Training reliable tool-augmented agents remains a significant challenge, largely due to the difficulty of credit assignment in multi-step reasoning. While process-level reward models offer a promising direction, existing LLM-based judges often produce noisy and inconsistent signals because they lack fine-grained, task-specific rubrics to distinguish high-level planning from low-level execution. In this work, we introduce SCRIBE (Skill-Conditioned Reward with Intermediate Behavioral Evaluation), a reinforcement learning framework that intervenes at a novel mid-level abstraction. SCRIBE grounds reward modeling in a curated library of skill prototypes, transforming open-ended LLM evaluation into a constrained verification problem. By routing each subgoal to a corresponding prototype, the reward model is equipped with precise, structured rubrics that substantially reduce reward variance. Experimental results show that SCRIBE achieves state-of-the-art performance across a range of reasoning and tool-use benchmarks. In particular, it improves the AIME25 accuracy of a Qwen3-4B model from 43.3% to 63.3%, and significantly increases success rates in complex multi-turn tool interactions. Further analysis of training dynamics reveals a co-evolution across abstraction levels, where mastery of mid-level skills consistently precedes the emergence of effective high-level planning behaviors. Finally, we demonstrate that SCRIBE is additive to low-level tool optimizations, providing a scalable and complementary pathway toward more autonomous and reliable tool-using agents.

We present a comprehensive evaluation of structured decoding for text-to-table generation with large language models (LLMs). While previous work has primarily focused on unconstrained generation of tables, the impact of enforcing structural constraints during generation remains underexplored. We systematically compare schema-guided (structured) decoding to standard one-shot prompting across three diverse benchmarks - E2E, Rotowire, and Livesum - using open-source LLMs of up to 32B parameters, assessing the performance of table generation approaches in resource-constrained settings. Our experiments cover a wide range of evaluation metrics at cell, row, and table levels. Results demonstrate that structured decoding significantly enhances the validity and alignment of generated tables, particularly in scenarios demanding precise numerical alignment (Rotowire), but may degrade performance in contexts involving densely packed textual information (E2E) or extensive aggregation over lengthy texts (Livesum). We further analyze the suitability of different evaluation metrics and discuss the influence of model size.

Large language models (LLMs) have demonstrated impressive reasoning abilities, but they still struggle with faithful reasoning due to knowledge gaps and hallucinations. To address these issues, knowledge graphs (KGs) have been utilized to enhance LLM reasoning through their structured knowledge. However, existing KG-enhanced methods, either retrieval-based or agent-based, encounter difficulties in accurately retrieving knowledge and efficiently traversing KGs at scale. In this work, we introduce graph-constrained reasoning (GCR), a novel framework that bridges structured knowledge in KGs with unstructured reasoning in LLMs. To eliminate hallucinations, GCR ensures faithful KG-grounded reasoning by integrating KG structure into the LLM decoding process through KG-Trie, a trie-based index that encodes KG reasoning paths. KG-Trie constrains the decoding process, allowing LLMs to directly reason on graphs and generate faithful reasoning paths grounded in KGs. Additionally, GCR leverages a lightweight KG-specialized LLM for graph-constrained reasoning alongside a powerful general LLM for inductive reasoning over multiple reasoning paths, resulting in accurate reasoning with zero reasoning hallucination. Extensive experiments on several KGQA benchmarks demonstrate that GCR achieves state-of-the-art performance and exhibits strong zero-shot generalizability to unseen KGs without additional training.

Pruning is a promising approach to compress complex deep learning models in order to deploy them on resource-constrained edge devices. However, many existing pruning solutions are based on unstructured pruning, which yields models that cannot efficiently run on commodity hardware and require users to manually explore and tune the pruning process, which is time-consuming and often leads to sub-optimal results. To address these limitations, this paper presents an adaptive, activation-based, structured pruning approach to automatically and efficiently generate small, accurate, and hardware-efficient models that meet user requirements. First, it proposes iterative structured pruning using activation-based attention feature maps to effectively identify and prune unimportant filters. Then, it proposes adaptive pruning policies for automatically meeting the pruning objectives of accuracy-critical, memory-constrained, and latency-sensitive tasks. A comprehensive evaluation shows that the proposed method can substantially outperform the state-of-the-art structured pruning works on CIFAR-10 and ImageNet datasets. For example, on ResNet-56 with CIFAR-10, without any accuracy drop, our method achieves the largest parameter reduction (79.11%), outperforming the related works by 22.81% to 66.07%, and the largest FLOPs reduction (70.13%), outperforming the related works by 14.13% to 26.53%.

Multi-hop question answering (MHQA) requires a model to retrieve and integrate information from multiple passages to answer a complex question. Recent systems leverage the power of large language models and integrate evidence retrieval with reasoning prompts (e.g., chain-of-thought reasoning) for the MHQA task. However, the complexities in the question types (bridge v.s. comparison questions) and the reasoning types (sequential v.s. parallel reasonings) require more novel and fine-grained prompting methods to enhance the performance of MHQA under the zero-shot setting. In this paper, we propose STOC-TOT, a stochastic tree-of-thought reasoning prompting method with constrained decoding for MHQA and conduct a detailed comparison with other reasoning prompts on different question types and reasoning types. Specifically, we construct a tree-like reasoning structure by prompting the model to break down the original question into smaller sub-questions to form different reasoning paths. In addition, we prompt the model to provide a probability estimation for each reasoning path at each reasoning step. At answer time, we conduct constrained decoding on the model to generate more grounded answers and reduce hallucination. Experiments comparing STOC-TOT with two MHQA datasets and five large language models showed that our framework outperforms other reasoning prompts by a significant margin.

Large, pre-trained models are problematic to use in resource constrained applications. Fortunately, task-aware structured pruning methods offer a solution. These approaches reduce model size by dropping structural units like layers and attention heads in a manner that takes into account the end-task. However, these pruning algorithms require more task-specific data than is typically available. We propose a framework which combines structured pruning with transfer learning to reduce the need for task-specific data. Our empirical results answer questions such as: How should the two tasks be coupled? What parameters should be transferred? And, when during training should transfer learning be introduced? Leveraging these insights, we demonstrate that our framework results in pruned models with improved generalization over strong baselines.

The extensive need for computational resources poses a significant obstacle to deploying large-scale Deep Neural Networks (DNN) on devices with constrained resources. At the same time, studies have demonstrated that a significant number of these DNN parameters are redundant and extraneous. In this paper, we introduce a novel approach for learning structured sparse neural networks, aimed at bridging the DNN hardware deployment challenges. We develop a novel regularization technique, termed Weighted Group Sparse Envelope Function (WGSEF), generalizing the Sparse Envelop Function (SEF), to select (or nullify) neuron groups, thereby reducing redundancy and enhancing computational efficiency. The method speeds up inference time and aims to reduce memory demand and power consumption, thanks to its adaptability which lets any hardware specify group definitions, such as filters, channels, filter shapes, layer depths, a single parameter (unstructured), etc. The properties of the WGSEF enable the pre-definition of a desired sparsity level to be achieved at the training convergence. In the case of redundant parameters, this approach maintains negligible network accuracy degradation or can even lead to improvements in accuracy. Our method efficiently computes the WGSEF regularizer and its proximal operator, in a worst-case linear complexity relative to the number of group variables. Employing a proximal-gradient-based optimization technique, to train the model, it tackles the non-convex minimization problem incorporating the neural network loss and the WGSEF. Finally, we experiment and illustrate the efficiency of our proposed method in terms of the compression ratio, accuracy, and inference latency.

There are two major classes of natural language grammar -- the dependency grammar that models one-to-one correspondences between words and the constituency grammar that models the assembly of one or several corresponded words. While previous unsupervised parsing methods mostly focus on only inducing one class of grammars, we introduce a novel model, StructFormer, that can simultaneously induce dependency and constituency structure. To achieve this, we propose a new parsing framework that can jointly generate a constituency tree and dependency graph. Then we integrate the induced dependency relations into the transformer, in a differentiable manner, through a novel dependency-constrained self-attention mechanism. Experimental results show that our model can achieve strong results on unsupervised constituency parsing, unsupervised dependency parsing, and masked language modeling at the same time.