Daily Papers

In LLM/VLM agents, prompt privacy risk propagates beyond a single model call because raw user content can flow into retrieval queries, memory writes, tool calls, and logs. Existing de-identification pipelines address document boundaries but not this cross-stage propagation. We propose BodhiPromptShield, a policy-aware framework that detects sensitive spans, routes them via typed placeholders, semantic abstraction, or secure symbolic mapping, and delays restoration to authorized boundaries. Relative to enterprise redaction, this adds explicit propagation-aware mediation and restoration timing as a security variable. Under controlled evaluation on the Controlled Prompt-Privacy Benchmark (CPPB), stage-wise propagation suppresses from 10.7\% to 7.1\% across retrieval, memory, and tool stages; PER reaches 9.3\% with 0.94 AC and 0.92 TSR, outperforming generic de-identification. These are controlled systems results on CPPB rather than formal privacy guarantees or public-benchmark transfer claims. The project repository is available at https://github.com/mabo1215/BodhiPromptShield.git.

Satellite image inpainting is a crucial task in remote sensing, where accurately restoring missing or occluded regions is essential for robust image analysis. In this paper, we propose KAO, a novel framework that utilizes Kernel-Adaptive Optimization within diffusion models for satellite image inpainting. KAO is specifically designed to address the challenges posed by very high-resolution (VHR) satellite datasets, such as DeepGlobe and the Massachusetts Roads Dataset. Unlike existing methods that rely on preconditioned models requiring extensive retraining or postconditioned models with significant computational overhead, KAO introduces a Latent Space Conditioning approach, optimizing a compact latent space to achieve efficient and accurate inpainting. Furthermore, we incorporate Explicit Propagation into the diffusion process, facilitating forward-backward fusion, which improves the stability and precision of the method. Experimental results demonstrate that KAO sets a new benchmark for VHR satellite image restoration, providing a scalable, high-performance solution that balances the efficiency of preconditioned models with the flexibility of postconditioned models.

Referring video object segmentation (RVOS) aims at segmenting an object in a video following human instruction. Current state-of-the-art methods fall into an offline pattern, in which each clip independently interacts with text embedding for cross-modal understanding. They usually present that the offline pattern is necessary for RVOS, yet model limited temporal association within each clip. In this work, we break up the previous offline belief and propose a simple yet effective online model using explicit query propagation, named OnlineRefer. Specifically, our approach leverages target cues that gather semantic information and position prior to improve the accuracy and ease of referring predictions for the current frame. Furthermore, we generalize our online model into a semi-online framework to be compatible with video-based backbones. To show the effectiveness of our method, we evaluate it on four benchmarks, \ie, Refer-Youtube-VOS, Refer-DAVIS17, A2D-Sentences, and JHMDB-Sentences. Without bells and whistles, our OnlineRefer with a Swin-L backbone achieves 63.5 J&F and 64.8 J&F on Refer-Youtube-VOS and Refer-DAVIS17, outperforming all other offline methods.

We introduce Equilibrium Propagation, a learning framework for energy-based models. It involves only one kind of neural computation, performed in both the first phase (when the prediction is made) and the second phase of training (after the target or prediction error is revealed). Although this algorithm computes the gradient of an objective function just like Backpropagation, it does not need a special computation or circuit for the second phase, where errors are implicitly propagated. Equilibrium Propagation shares similarities with Contrastive Hebbian Learning and Contrastive Divergence while solving the theoretical issues of both algorithms: our algorithm computes the gradient of a well defined objective function. Because the objective function is defined in terms of local perturbations, the second phase of Equilibrium Propagation corresponds to only nudging the prediction (fixed point, or stationary distribution) towards a configuration that reduces prediction error. In the case of a recurrent multi-layer supervised network, the output units are slightly nudged towards their target in the second phase, and the perturbation introduced at the output layer propagates backward in the hidden layers. We show that the signal 'back-propagated' during this second phase corresponds to the propagation of error derivatives and encodes the gradient of the objective function, when the synaptic update corresponds to a standard form of spike-timing dependent plasticity. This work makes it more plausible that a mechanism similar to Backpropagation could be implemented by brains, since leaky integrator neural computation performs both inference and error back-propagation in our model. The only local difference between the two phases is whether synaptic changes are allowed or not.

In this work, we extend the Equilibrium Propagation framework to skew-gradient systems and show an equivalence between deep Energy-Based Models and Hamiltonian neural networks. We focus on networks of diffusively coupled Fitzhugh-Nagumo neurons as a prototypical example. We show that since stationary solutions of the Fitzhugh-Nagumo model are described by self-adjoint operators, the methods of equilibrium propagation for performing credit assignment can be applied. Furthermore, for Fitzhugh-Nagumo networks with the topology of a deep residual network, we show that the steady state solutions admit a (spatial) Hamiltonian, and thus the methods of Hamiltonian Echo Backpropagation can be applied. We end by deriving an explicit layer-wise Hamiltonian recurrence relation governing inference for stationary solutions of both deep Fitzhugh-Nagumo networks and deep Energy-Based Models.

Most frame-based learned video codecs can be interpreted as recurrent neural networks (RNNs) propagating reference information along the temporal dimension. This work revisits the limitations of the current approaches from an RNN perspective. The output-recurrence methods, which propagate decoded frames, are intuitive but impose dual constraints on the output decoded frames, leading to suboptimal rate-distortion performance. In contrast, the hidden-to-hidden connection approaches, which propagate latent features within the RNN, offer greater flexibility but require large buffer sizes. To address these issues, we propose HyTIP, a learned video coding framework that combines both mechanisms. Our hybrid buffering strategy uses explicit decoded frames and a small number of implicit latent features to achieve competitive coding performance. Experimental results show that our HyTIP outperforms the sole use of either output-recurrence or hidden-to-hidden approaches. Furthermore, it achieves comparable performance to state-of-the-art methods but with a much smaller buffer size, and outperforms VTM 17.0 (Low-delay B) in terms of PSNR-RGB and MS-SSIM-RGB. The source code of HyTIP is available at https://github.com/NYCU-MAPL/HyTIP.

We present EditP23, a method for mask-free 3D editing that propagates 2D image edits to multi-view representations in a 3D-consistent manner. In contrast to traditional approaches that rely on text-based prompting or explicit spatial masks, EditP23 enables intuitive edits by conditioning on a pair of images: an original view and its user-edited counterpart. These image prompts are used to guide an edit-aware flow in the latent space of a pre-trained multi-view diffusion model, allowing the edit to be coherently propagated across views. Our method operates in a feed-forward manner, without optimization, and preserves the identity of the original object, in both structure and appearance. We demonstrate its effectiveness across a range of object categories and editing scenarios, achieving high fidelity to the source while requiring no manual masks.

Large Language Models (LLMs) excel at generating fluent text but struggle to enforce external constraints because they generate tokens sequentially without explicit control mechanisms. GenCP addresses this limitation by combining LLM predictions with Constraint Programming (CP) reasoning, formulating text generation as a Constraint Satisfaction Problem (CSP). In this paper, we improve GenCP by integrating Masked Language Models (MLMs) for domain generation, which allows bidirectional constraint propagation that leverages both past and future tokens. This integration bridges the gap between token-level prediction and structured constraint enforcement, leading to more reliable and constraint-aware text generation. Our evaluation on COLLIE benchmarks demonstrates that incorporating domain preview via MLM calls significantly improves GenCP's performance. Although this approach incurs additional MLM calls and, in some cases, increased backtracking, the overall effect is a more efficient use of LLM inferences and an enhanced ability to generate feasible and meaningful solutions, particularly in tasks with strict content constraints.

State Space Models (SSMs)-most notably RNNs-have historically played a central role in sequential modeling. Although attention mechanisms such as Transformers have since dominated due to their ability to model global context, their quadratic complexity and limited scalability make them less suited for long sequences. Video super-resolution (VSR) methods have traditionally relied on recurrent architectures to propagate features across frames. However, such approaches suffer from well-known issues including vanishing gradients, lack of parallelism, and slow inference speed. Recent advances in selective SSMs like Mamba offer a compelling alternative: by enabling input-dependent state transitions with linear-time complexity, Mamba mitigates these issues while maintaining strong long-range modeling capabilities. Despite this potential, Mamba alone struggles to capture fine-grained spatial dependencies due to its causal nature and lack of explicit context aggregation. To address this, we propose a hybrid architecture that combines shifted window self-attention for spatial context aggregation with Mamba-based selective scanning for efficient temporal propagation. Furthermore, we introduce Gather-Scatter Mamba (GSM), an alignment-aware mechanism that warps features toward a center anchor frame within the temporal window before Mamba propagation and scatters them back afterward, effectively reducing occlusion artifacts and ensuring effective redistribution of aggregated information across all frames. The official implementation is provided at: https://github.com/Ko-Lani/GSMamba.

Graph-based retrieval-augmented generation (GraphRAG) is effective for knowledge-intensive and multi-hop query tasks; however, many existing methods primarily seed entity-based graphs and rely on implicit semantic relevance propagation. This often (i) under-retrieves when user queries are abstract and semantically sparse at the entity level, and (ii) suffers from brittle multi-hop reasoning, where noisy activations can derail entity-to-entity transitions and corrupt the inferred relation chain, yielding unreliable conclusions. To this end, we propose FlowRAG, a semantic-aware retrieval framework that improves both semantic recall and explicit reasoning. Specifically, FlowRAG constructs a quad-level heterogeneous graph over passages, summaries, sentences, and entities, where summary nodes serve as a coarse semantic hub. At retrieval time, a dual-granularity activation module combines summary--query alignment with sentence-level matching to activate relevant entities under paraphrase and abstraction robustly. We then introduce a frequency-aware weighted flow module that routes relevance through entity--passage links weighted by within-passage term frequency, pruning noisy connections and extracting high-confidence reasoning paths as an explicit logic skeleton for generation. Extensive experiments show that FlowRAG obtains state-of-the-art performance on complex reasoning benchmarks.

Variable-order Markov models generate sequences over a finite alphabet by conditioning each symbol on the longest available suffix of the generated history. Regular constraints, by contrast, describe finite-horizon control requirements by an automaton: fixed positions, forced endings, metrical patterns, and forbidden copied fragments are all special cases. Existing exact methods already handle regular constraints with belief propagation for first-order Markov chains. The contribution here is the variable-order extension: identifying the state space on which the existing BP-regular machinery must be run when the generator is a variable-order/backoff model. A first-order constraint layer can enforce useful support conditions, but it computes future mass after merging histories that a variable-order generator deliberately keeps distinct. We formalize this mismatch and give the sparse construction obtained by replacing the first-order Markov state with the observed context state, then taking the standard product with the regular constraint automaton. For a fixed trained context graph and automaton, inference is linear in the sequence horizon; in general it is polynomial in the number of reachable product edges. This gives the correct variable-order distribution conditioned on regular constraints without expanding to all K-tuples. The same finite-source interface supports reversible data augmentation by inverse count lookup, matching materialized transposition augmentation without storing transformed corpora. We also separate exact BP inference from generation-time backoff policies, such as singleton avoidance, whose stochastic semantics must be made explicit if exactness is claimed.

LLM agents excel when environments are mostly static and the needed information fits in a model's context window, but they often fail in open-ended investigations where explanations must be constructed by iteratively mining evidence from massive, heterogeneous operational data. These investigations exhibit hidden dependency structure: entities interact, signals co-vary, and the importance of a fact may only become clear after other evidence is discovered. Because the context window is bounded, agents must summarize intermediate findings before their significance is known, increasing the risk of discarding key evidence. ReAct-style agents are especially brittle in this regime. Their retrieve-summarize-reason loop makes conclusions sensitive to exploration order and introduces run-to-run non-determinism, producing a reliability gap where Pass-at-k may be high but Majority-at-k remains low. Simply sampling more rollouts or generating longer reasoning traces does not reliably stabilize results, since hypotheses cannot be autonomously checked as new evidence arrives and there is no explicit mechanism for belief bookkeeping and revision. In addition, ReAct entangles semantic reasoning with controller duties such as tool orchestration and state tracking, so execution errors and plan drift degrade reasoning while consuming scarce context. We address these issues by formulating investigation as abductive reasoning over a dependency graph and proposing EoG (Explanations over Graphs), a disaggregated framework in which an LLM performs bounded local evidence mining and labeling (cause vs symptom) while a deterministic controller manages traversal, state, and belief propagation to compute a minimal explanatory frontier. On a representative ITBench diagnostics task, EoG improves both accuracy and run-to-run consistency over ReAct baselines, including a 7x average gain in Majority-at-k entity F1.

3D Gaussian Splatting (3DGS) has emerged as a powerful technique for real-time novel view synthesis. As an explicit representation optimized through gradient propagation among primitives, optimization widely accepted in deep neural networks (DNNs) is actually adopted in 3DGS, such as synchronous weight updating and Adam with the adaptive gradient. However, considering the physical significance and specific design in 3DGS, there are two overlooked details in the optimization of 3DGS: (i) update step coupling, which induces optimizer state rescaling and costly attribute updates outside the viewpoints, and (ii) gradient coupling in the moment, which may lead to under- or over-effective regularization. Nevertheless, such a complex coupling is under-explored. After revisiting the optimization of 3DGS, we take a step to decouple it and recompose the process into: Sparse Adam, Re-State Regularization and Decoupled Attribute Regularization. Taking a large number of experiments under the 3DGS and 3DGS-MCMC frameworks, our work provides a deeper understanding of these components. Finally, based on the empirical analysis, we re-design the optimization and propose AdamW-GS by re-coupling the beneficial components, under which better optimization efficiency and representation effectiveness are achieved simultaneously.

E-commerce image search often takes a cropped image as the query, while each candidate is represented by full item images and structured text. This image-to-multimodal retrieval setting presents two asymmetries: a modality disparity -- a visual query must match image--text items, and a granularity disparity -- a cropped query must be compared with full images containing background context and possible distractors. Detection-based pipelines handle the granularity disparity through explicit localization but incur extra cost and error propagation, whereas CLIP-style encoders avoid detection, but are vulnerable to backgrounds or irrelevant items. To address these limitations, we propose TIGER-FG, a text-guided implicit fine-grained grounding framework for image-to-multimodal e-commerce retrieval. TIGER-FG uses item text as semantic guidance to produce target-focused item representations without object detection for retrieval. We further introduce dual distillation objectives that preserve target-region spatial consistency and query--item similarity structure, yielding more stable and discriminative multimodal representations. In addition, we construct ECom-RF-IMMR, a realistic benchmark suite with a 10M-pair training set and two evaluation benchmarks covering standard and cluttered item layouts. TIGER-FG improves Recall@1 over the strongest baseline by 6.1 and 34.4 percentage points on the two evaluation benchmarks, respectively, with only 85.7M query-side parameters and 256-dim embeddings. Results on public e-commerce benchmarks further demonstrate its generalization to noisy and one-to-many retrieval scenarios. Code and data will be released.

The rapid growth of large language models (LLMs) has outpaced the evolution of single-GPU hardware, making model scale increasingly constrained by memory capacity rather than computation. While modern training systems extend GPU memory through distributed parallelism and offloading across CPU and storage tiers, they fundamentally retain a GPU-centric execution paradigm in which GPUs host persistent model replicas and full autograd graphs. As a result, scaling large models remains tightly coupled to multi-GPU clusters, complex distributed runtimes, and unpredictable host memory consumption, creating substantial barriers for node-scale post-training workloads such as instruction tuning, alignment, and domain adaptation. We present Horizon-LM, a memory-centric training system that redefines the roles of CPU and GPU for large-model optimization. Horizon-LM treats host memory as the authoritative parameter store and uses GPUs solely as transient compute engines through a CPU-master, GPU-template execution model. By eliminating persistent GPU-resident modules and autograd graphs, employing explicit recomputation with manual gradient propagation, and introducing a pipelined double-buffered execution engine, Horizon-LM decouples model scale from GPU count and bounds memory usage to the theoretical parameter footprint. On a single H200 GPU with 1.5\,TB host RAM, Horizon-LM reliably trains models up to 120B parameters. On a standard single A100 machine, Horizon-LM achieves up to 12.2times higher training throughput than DeepSpeed ZeRO-3 with CPU offloading while preserving numerical correctness. Across platforms and scales, Horizon-LM sustains high device utilization and predictable memory growth, demonstrating that host memory, not GPU memory, defines the true feasibility boundary for node-scale large-model training.

Large language model (LLM)-based agents exhibit strong step-by-step reasoning capabilities over short horizons, yet often fail to sustain coherent behavior over long planning horizons. We argue that this failure reflects a fundamental mismatch: step-wise reasoning induces a form of step-wise greedy policy that is adequate for short horizons but fails in long-horizon planning, where early actions must account for delayed consequences. From this planning-centric perspective, we study LLM-based agents in deterministic, fully structured environments with explicit state transitions and evaluation signals. Our analysis reveals a core failure mode of reasoning-based policies: locally optimal choices induced by step-wise scoring lead to early myopic commitments that are systematically amplified over time and difficult to recover from. We introduce FLARE (Future-aware Lookahead with Reward Estimation) as a minimal instantiation of future-aware planning to enforce explicit lookahead, value propagation, and limited commitment in a single model, allowing downstream outcomes to influence early decisions. Across multiple benchmarks, agent frameworks, and LLM backbones, FLARE consistently improves task performance and planning-level behavior, frequently allowing LLaMA-8B with FLARE to outperform GPT-4o with standard step-by-step reasoning. These results establish a clear distinction between reasoning and planning.

Learning the continuous dynamics of a system from snapshots of its temporal marginals is a problem which appears throughout natural sciences and machine learning, including in quantum systems, single-cell biological data, and generative modeling. In these settings, we assume access to cross-sectional samples that are uncorrelated over time, rather than full trajectories of samples. In order to better understand the systems under observation, we would like to learn a model of the underlying process that allows us to propagate samples in time and thereby simulate entire individual trajectories. In this work, we propose Action Matching, a method for learning a rich family of dynamics using only independent samples from its time evolution. We derive a tractable training objective, which does not rely on explicit assumptions about the underlying dynamics and does not require back-propagation through differential equations or optimal transport solvers. Inspired by connections with optimal transport, we derive extensions of Action Matching to learn stochastic differential equations and dynamics involving creation and destruction of probability mass. Finally, we showcase applications of Action Matching by achieving competitive performance in a diverse set of experiments from biology, physics, and generative modeling.

Autoregressive video world models predict future visual observations conditioned on actions. While effective over short horizons, these models often struggle with long-horizon generation, as small prediction errors accumulate over time. Prior methods alleviate this by introducing pre-trained teacher models and sequence-level distribution matching, which incur additional computational cost and fail to prevent error propagation beyond the training horizon. In this work, we propose LIVE, a Long-horizon Interactive Video world modEl that enforces bounded error accumulation via a novel cycle-consistency objective, thereby eliminating the need for teacher-based distillation. Specifically, LIVE first performs a forward rollout from ground-truth frames and then applies a reverse generation process to reconstruct the initial state. The diffusion loss is subsequently computed on the reconstructed terminal state, providing an explicit constraint on long-horizon error propagation. Moreover, we provide an unified view that encompasses different approaches and introduce progressive training curriculum to stabilize training. Experiments demonstrate that LIVE achieves state-of-the-art performance on long-horizon benchmarks, generating stable, high-quality videos far beyond training rollout lengths.

Controllable video generation for complex hand-object interactions is a critical step toward building visual world models. However, existing methods often struggle to achieve fine-grained, 3D-consistent hand articulation in generated videos. By relying on dense 2D trajectories or implicit pose representations, they collapse crucial geometric structures into spatially ambiguous signals, leading to severe motion inconsistencies and hallucinated artifacts under egocentric occlusions. To address this, we propose leveraging sparse 3D hand joints as explicit control signals with three key advantages: explicit geometry to resolve occlusions, an intuitive interface for interactive editing, and cross-embodiment generalization to robotic hands. Built upon this, our efficient control module extracts occlusion-aware features from the source reference frame by penalizing unreliable visual features from hidden joints, and employs a 3D-based weighting mechanism to handle dynamically occluded target joints during motion propagation. Meanwhile, it directly injects 3D geometric embeddings into the latent space to enforce structural consistency. To facilitate robust training and evaluation, we develop an automated annotation pipeline, yielding 1M high-quality egocentric video clips paired with precise hand trajectories. Experiments demonstrate that our approach outperforms state-of-the-art baselines, generating high-fidelity egocentric videos with realistic hand-object interactions.

Large Language Models (LLMs) have demonstrated impressive reasoning capabilities, especially when guided by explicit chain-of-thought (CoT) reasoning that verbalizes intermediate steps. While CoT improves both interpretability and accuracy, its dependence on natural language reasoning limits the model's expressive bandwidth. Latent reasoning tackles this bottleneck by performing multi-step inference entirely in the model's continuous hidden state, eliminating token-level supervision. To advance latent reasoning research, this survey provides a comprehensive overview of the emerging field of latent reasoning. We begin by examining the foundational role of neural network layers as the computational substrate for reasoning, highlighting how hierarchical representations support complex transformations. Next, we explore diverse latent reasoning methodologies, including activation-based recurrence, hidden state propagation, and fine-tuning strategies that compress or internalize explicit reasoning traces. Finally, we discuss advanced paradigms such as infinite-depth latent reasoning via masked diffusion models, which enable globally consistent and reversible reasoning processes. By unifying these perspectives, we aim to clarify the conceptual landscape of latent reasoning and chart future directions for research at the frontier of LLM cognition. An associated GitHub repository collecting the latest papers and repos is available at: https://github.com/multimodal-art-projection/LatentCoT-Horizon/.

Large Language Model (LLM) agents are increasingly expected to maintain coherent, long-term personalized memory, yet current benchmarks primarily measure static fact retrieval, overlooking the ability to revise stored beliefs when new evidence emerges. We identify a critical and underexplored failure mode, Implicit Conflict: a later observation invalidates an earlier memory without explicit negation, requiring contextual inference and commonsense reasoning to detect. To rigorously evaluate this capability, we introduce STALE, a benchmark of 400 expert-validated conflict scenarios (1,200 evaluation queries across three probing dimensions) spanning over 100 everyday topics with contexts up to 150K tokens. We propose a three-dimensional probing framework that tests State Resolution (detecting that a prior belief is outdated), Premise Resistance (rejecting queries that falsely presuppose a stale state), and Implicit Policy Adaptation (proactively applying updated states in downstream behavior). A systematic evaluation of frontier LLMs and specialized memory frameworks reveals a pervasive gap between retrieving updated evidence and acting on it, with even the best evaluated model achieving only 55.2% overall accuracy. Models often accept outdated assumptions embedded in a user's query, and they struggle to recognize when a change in one aspect of the user's state should invalidate related memories. To establish an initial baseline for state-aware memory, we further present CUPMem, a prototype that strengthens write-time revision through structured state consolidation and propagation-aware search, suggesting that explicit state adjudication is a promising direction for robust agentic memory.

The rapid expansion of long-context Large Language Models (LLMs) has reignited debate on whether Retrieval-Augmented Generation (RAG) remains necessary. However, empirical evidence reveals persistent limitations of long-context inference, including the lost-in-the-middle phenomenon, high computational cost, and poor scalability for multi-document reasoning. Conversely, traditional RAG systems, while efficient, are constrained by flat chunk-level retrieval that introduces semantic noise and fails to support structured cross-document synthesis. We present FABLE, a Forest-based Adaptive Bi-path LLM-Enhanced retrieval framework that integrates LLMs into both knowledge organization and retrieval. FABLE constructs LLM-enhanced hierarchical forest indexes with multi-granularity semantic structures, then employs a bi-path strategy combining LLM-guided hierarchical traversal with structure-aware propagation for fine-grained evidence acquisition, with explicit budget control for adaptive efficiency trade-offs. Extensive experiments demonstrate that FABLE consistently outperforms SOTA RAG methods and achieves comparable accuracy to full-context LLM inference with up to 94\% token reduction, showing that long-context LLMs amplify rather than fully replace the need for structured retrieval.

Neural networks are increasingly deployed in safety- and mission-critical pipelines, yet many verification and analysis results are produced outside the programming environment that defines and runs the model. This separation creates a semantic gap between the executed network and the analyzed artifact, so guarantees can hinge on implicit conventions such as operator semantics, tensor layouts, preprocessing, and floating-point corner cases. We introduce TorchLean, a framework in the Lean 4 theorem prover that treats learned models as first-class mathematical objects with a single, precise semantics shared by execution and verification. TorchLean unifies (1) a PyTorch-style verified API with eager and compiled modes that lower to a shared op-tagged SSA/DAG computation-graph IR, (2) explicit Float32 semantics via an executable IEEE-754 binary32 kernel and proof-relevant rounding models, and (3) verification via IBP and CROWN/LiRPA-style bound propagation with certificate checking. We validate TorchLean end-to-end on certified robustness, physics-informed residual bounds for PINNs, and Lyapunov-style neural controller verification, alongside mechanized theoretical results including a universal approximation theorem. These results demonstrate a semantics-first infrastructure for fully formal, end-to-end verification of learning-enabled systems.

We present UGround, a Unified visual Grounding paradigm that dynamically selects intermediate layers across Unrolled transformers as ``mask as prompt'', diverging from the prevailing pipeline that leverages the fixed last hidden layer as ``<SEG> as prompt''. UGround addresses two primary challenges posed by the prevailing paradigm: (1) its reliance on the fixed last hidden layer, which sequentially amplifies cumulative errors arising from layer-by-layer propagation without intermediate correction, and (2) its use of <SEG> as a prompt, which implicitly projects textual embeddings into visual space without explicit spatial cues (\eg, coordinates). Central to UGround is Policy-Prompted Masking, which comprises two key components: Stochastic Skip Connection (SSC) and Mask as Prompt (MasP). SSC is a reinforcement learning policy that, via stochastic sampling, allows each <SEG> token to slide across unrolled transformer layers, enabling dynamic layer selection at which it connects to the vision model (\eg, SAM) in a skip-connection fashion. Given the selected hidden layer, MasP uses the similarity map derived from the <SEG> token and image tokens as a soft logit mask to prompt SAM for mask generation, offering explicit spatial cues through its activation regions. To validate the effectiveness of UGround, we, for the first time, have unified visual grounding within a single framework from an attribute perspective, spanning from traditional refer expression segmentation to newly proposed reasoning segmentation, single-target to multi-target, positive query to false premise (empty target). All codes and models are publicly available at https://github.com/rui-qian/UGround{https://github.com/rui-qian/UGround}.

Ray tracing has become a standard for accurate radio propagation modeling, but suffers from exponential computational complexity, as the number of candidate paths scales with the number of objects raised to the power of the interaction order. This bottleneck limits its use in large-scale or real-time applications, forcing traditional tools to rely on heuristics to reduce the number of path candidates at the cost of potentially reduced accuracy. To overcome this limitation, we propose a comprehensive machine-learning-assisted framework that replaces exhaustive path searching with intelligent sampling via Generative Flow Networks. Applying such generative models to this domain presents significant challenges, particularly sparse rewards due to the rarity of valid paths, which can lead to convergence failures and trivial solutions when evaluating high-order interactions in complex environments. To ensure robust learning and efficient exploration, our framework incorporates three key architectural components. First, we implement an experience replay buffer to capture and retain rare valid paths. Second, we adopt a uniform exploratory policy to improve generalization and prevent the model from overfitting to simple geometries. Third, we apply a physics-based action masking strategy that filters out physically impossible paths before the model even considers them. As demonstrated in our experimental validation, the proposed model achieves substantial speedups over exhaustive search -- up to 10times faster on GPU and 1000times faster on CPU -- while maintaining high coverage accuracy and successfully uncovering complex propagation paths. The complete source code, tests, and tutorial are available at https://github.com/jeertmans/sampling-paths.

Graph convolutional neural networks have recently shown great potential for the task of zero-shot learning. These models are highly sample efficient as related concepts in the graph structure share statistical strength allowing generalization to new classes when faced with a lack of data. However, multi-layer architectures, which are required to propagate knowledge to distant nodes in the graph, dilute the knowledge by performing extensive Laplacian smoothing at each layer and thereby consequently decrease performance. In order to still enjoy the benefit brought by the graph structure while preventing dilution of knowledge from distant nodes, we propose a Dense Graph Propagation (DGP) module with carefully designed direct links among distant nodes. DGP allows us to exploit the hierarchical graph structure of the knowledge graph through additional connections. These connections are added based on a node's relationship to its ancestors and descendants. A weighting scheme is further used to weigh their contribution depending on the distance to the node to improve information propagation in the graph. Combined with finetuning of the representations in a two-stage training approach our method outperforms state-of-the-art zero-shot learning approaches.

MeanFlow (MF) has recently been established as a framework for one-step generative modeling. However, its ``fastforward'' nature introduces key challenges in both the training objective and the guidance mechanism. First, the original MF's training target depends not only on the underlying ground-truth fields but also on the network itself. To address this issue, we recast the objective as a loss on the instantaneous velocity v, re-parameterized by a network that predicts the average velocity u. Our reformulation yields a more standard regression problem and improves the training stability. Second, the original MF fixes the classifier-free guidance scale during training, which sacrifices flexibility. We tackle this issue by formulating guidance as explicit conditioning variables, thereby retaining flexibility at test time. The diverse conditions are processed through in-context conditioning, which reduces model size and benefits performance. Overall, our improved MeanFlow (iMF) method, trained entirely from scratch, achieves 1.72 FID with a single function evaluation (1-NFE) on ImageNet 256times256. iMF substantially outperforms prior methods of this kind and closes the gap with multi-step methods while using no distillation. We hope our work will further advance fastforward generative modeling as a stand-alone paradigm.

This monograph presents the core principles that have guided the development of diffusion models, tracing their origins and showing how diverse formulations arise from shared mathematical ideas. Diffusion modeling starts by defining a forward process that gradually corrupts data into noise, linking the data distribution to a simple prior through a continuum of intermediate distributions. The goal is to learn a reverse process that transforms noise back into data while recovering the same intermediates. We describe three complementary views. The variational view, inspired by variational autoencoders, sees diffusion as learning to remove noise step by step. The score-based view, rooted in energy-based modeling, learns the gradient of the evolving data distribution, indicating how to nudge samples toward more likely regions. The flow-based view, related to normalizing flows, treats generation as following a smooth path that moves samples from noise to data under a learned velocity field. These perspectives share a common backbone: a time-dependent velocity field whose flow transports a simple prior to the data. Sampling then amounts to solving a differential equation that evolves noise into data along a continuous trajectory. On this foundation, the monograph discusses guidance for controllable generation, efficient numerical solvers, and diffusion-motivated flow-map models that learn direct mappings between arbitrary times. It provides a conceptual and mathematically grounded understanding of diffusion models for readers with basic deep-learning knowledge.

Derived datasets can be defined implicitly or explicitly. An implicit definition (of dataset O in terms of datasets I) is a logical specification involving the source data I and the interface data O. It is a valid definition of O in terms of I, if any two models of the specification agreeing on I agree on O. In contrast, an explicit definition is a query that produces O from I. Variants of Beth's theorem state that one can convert implicit definitions to explicit ones. Further, this conversion can be done effectively given a proof witnessing implicit definability in a suitable proof system. We prove the analogous effective implicit-to-explicit result for nested relations: implicit definitions, given in the natural logic for nested relations, can be effectively converted to explicit definitions in the nested relational calculus NRC. As a consequence, we can effectively extract rewritings of NRC queries in terms of NRC views, given a proof witnessing that the query is determined by the views.

Classical methods to simulate quantum systems are not only a key element of the physicist's toolkit for studying many-body models but are also increasingly important for verifying and challenging upcoming quantum computers. Pauli propagation has recently emerged as a promising new family of classical algorithms for simulating digital quantum systems. Here we provide a comprehensive account of Pauli propagation, tracing its algorithmic structure from its bit-level implementation and formulation as a tree-search problem, all the way to its high-level user applications for simulating quantum circuits and dynamics. Utilising these observations, we present PauliPropagation.jl, a Julia software package that can perform rapid Pauli propagation simulation straight out-of-the-box and can be used more generally as a building block for novel simulation algorithms.

Two main families of node feature augmentation schemes have been explored for enhancing GNNs: random features and spectral positional encoding. Surprisingly, however, there is still no clear understanding of the relation between these two augmentation schemes. Here we propose a novel family of positional encoding schemes which draws a link between the above two approaches and improves over both. The new approach, named Random Feature Propagation (RFP), is inspired by the power iteration method and its generalizations. It concatenates several intermediate steps of an iterative algorithm for computing the dominant eigenvectors of a propagation matrix, starting from random node features. Notably, these propagation steps are based on graph-dependent propagation operators that can be either predefined or learned. We explore the theoretical and empirical benefits of RFP. First, we provide theoretical justifications for using random features, for incorporating early propagation steps, and for using multiple random initializations. Then, we empirically demonstrate that RFP significantly outperforms both spectral PE and random features in multiple node classification and graph classification benchmarks.

We introduce infty-Diff, a generative diffusion model which directly operates on infinite resolution data. By randomly sampling subsets of coordinates during training and learning to denoise the content at those coordinates, a continuous function is learned that allows sampling at arbitrary resolutions. In contrast to other recent infinite resolution generative models, our approach operates directly on the raw data, not requiring latent vector compression for context, using hypernetworks, nor relying on discrete components. As such, our approach achieves significantly higher sample quality, as evidenced by lower FID scores, as well as being able to effectively scale to higher resolutions than the training data while retaining detail.

We develop a general mathematical framework to analyze scaling regimes and derive explicit analytic solutions for gradient flow (GF) in large learning problems. Our key innovation is a formal power series expansion of the loss evolution, with coefficients encoded by diagrams akin to Feynman diagrams. We show that this expansion has a well-defined large-size limit that can be used to reveal different learning phases and, in some cases, to obtain explicit solutions of the nonlinear GF. We focus on learning Canonical Polyadic (CP) decompositions of high-order tensors, and show that this model has several distinct extreme lazy and rich GF regimes such as free evolution, NTK and under- and over-parameterized mean-field. We show that these regimes depend on the parameter scaling, tensor order, and symmetry of the model in a specific and subtle way. Moreover, we propose a general approach to summing the formal loss expansion by reducing it to a PDE; in a wide range of scenarios, it turns out to be first-order and solvable by the method of characteristics. We observe a very good agreement of our theoretical predictions with experimental results.

Understanding what generative models retain from training data remains challenging, with implications for copyright and privacy. Beyond verbatim reproduction, models can encode subtler traces of their training data that never surface in their outputs yet remain exploitable. We study this regime for Rectified Flows, which are increasingly used in deployed generative systems. We analyse the interpolation path X_λ= (1-λ)X_0 + λX_1 that defines the Rectified Flow training. We show that a gap exists between the reconstruction of train and test data that follows a bell-shaped curve over λ, wich accumulates during training, while the validation metrics remain stable. The signal has a maximum whose location we derive in closed form under Gaussian assumptions. We validate these predictions on both audio and images and show that the bell-shaped structure is universal, while the peak prediction holds when our assumptions are satisfied. As a proof of concept, we exploit this specific λ-resolved structure to perform a Membership Inference Attack, distinguishing members of the training set from non-members.

We give an overview of recent developments in the modeling of radiowave propagation, based on machine learning algorithms. We identify the input and output specification and the architecture of the model as the main challenges associated with machine learning-driven propagation models. Relevant papers are discussed and categorized based on their approach to each of these challenges. Emphasis is given on presenting the prospects and open problems in this promising and rapidly evolving area.

Neural networks are famously nonlinear. However, linearity is defined relative to a pair of vector spaces, f:XtoY. Is it possible to identify a pair of non-standard vector spaces for which a conventionally nonlinear function is, in fact, linear? This paper introduces a method that makes such vector spaces explicit by construction. We find that if we sandwich a linear operator A between two invertible neural networks, f(x)=g_y^{-1}(A g_x(x)), then the corresponding vector spaces X and Y are induced by newly defined addition and scaling actions derived from g_x and g_y. We term this kind of architecture a Linearizer. This framework makes the entire arsenal of linear algebra, including SVD, pseudo-inverse, orthogonal projection and more, applicable to nonlinear mappings. Furthermore, we show that the composition of two Linearizers that share a neural network is also a Linearizer. We leverage this property and demonstrate that training diffusion models using our architecture makes the hundreds of sampling steps collapse into a single step. We further utilize our framework to enforce idempotency (i.e. f(f(x))=f(x)) on networks leading to a globally projective generative model and to demonstrate modular style transfer.

Discrete diffusion models have emerged as a powerful generative modeling framework for discrete data with successful applications spanning from text generation to image synthesis. However, their deployment faces challenges due to the high dimensionality of the state space, necessitating the development of efficient inference algorithms. Current inference approaches mainly fall into two categories: exact simulation and approximate methods such as tau-leaping. While exact methods suffer from unpredictable inference time and redundant function evaluations, tau-leaping is limited by its first-order accuracy. In this work, we advance the latter category by tailoring the first extension of high-order numerical inference schemes to discrete diffusion models, enabling larger step sizes while reducing error. We rigorously analyze the proposed schemes and establish the second-order accuracy of the theta-trapezoidal method in KL divergence. Empirical evaluations on GPT-2 level text and ImageNet-level image generation tasks demonstrate that our method achieves superior sample quality compared to existing approaches under equivalent computational constraints.

While recent neural codecs achieve strong performance at low bitrates when optimized for perceptual quality, their effectiveness deteriorates significantly under ultra-low bitrate conditions. To mitigate this, generative compression methods leveraging semantic priors from pretrained models have emerged as a promising paradigm. However, existing approaches are fundamentally constrained by a tradeoff between semantic faithfulness and perceptual realism. Methods based on explicit representations preserve content structure but often lack fine-grained textures, whereas implicit methods can synthesize visually plausible details at the cost of semantic drift. In this work, we propose a unified framework that bridges this gap by coherently integrating explicit and implicit representations in a training-free manner. Specifically, We condition a diffusion model on explicit high-level semantics while employing reverse-channel coding to implicitly convey fine-grained details. Moreover, we introduce a plug-in encoder that enables flexible control of the distortion-perception tradeoff by modulating the implicit information. Extensive experiments demonstrate that the proposed framework achieves state-of-the-art rate-perception performance, outperforming existing methods and surpassing DiffC by 29.92%, 19.33%, and 20.89% in DISTS BD-Rate on the Kodak, DIV2K, and CLIC2020 datasets, respectively.

Implicit models separate the definition of a layer from the description of its solution process. While implicit layers allow features such as depth to adapt to new scenarios and inputs automatically, this adaptivity makes its computational expense challenging to predict. In this manuscript, we increase the "implicitness" of the DEQ by redefining the method in terms of an infinite time neural ODE, which paradoxically decreases the training cost over a standard neural ODE by 2-4x. Additionally, we address the question: is there a way to simultaneously achieve the robustness of implicit layers while allowing the reduced computational expense of an explicit layer? To solve this, we develop Skip and Skip Reg. DEQ, an implicit-explicit (IMEX) layer that simultaneously trains an explicit prediction followed by an implicit correction. We show that training this explicit predictor is free and even decreases the training time by 1.11-3.19x. Together, this manuscript shows how bridging the dichotomy of implicit and explicit deep learning can combine the advantages of both techniques.

Statistical channel models are instrumental to design and evaluate wireless communication systems. In the millimeter wave bands, such models become acutely challenging; they must capture the delay, directions, and path gains, for each link and with high resolution. This paper presents a general modeling methodology based on training generative neural networks from data. The proposed generative model consists of a two-stage structure that first predicts the state of each link (line-of-sight, non-line-of-sight, or outage), and subsequently feeds this state into a conditional variational autoencoder that generates the path losses, delays, and angles of arrival and departure for all its propagation paths. Importantly, minimal prior assumptions are made, enabling the model to capture complex relationships within the data. The methodology is demonstrated for 28GHz air-to-ground channels in an urban environment, with training datasets produced by means of ray tracing.

We study the problem of training a flow-based generative model, parametrized by a two-layer autoencoder, to sample from a high-dimensional Gaussian mixture. We provide a sharp end-to-end analysis of the problem. First, we provide a tight closed-form characterization of the learnt velocity field, when parametrized by a shallow denoising auto-encoder trained on a finite number n of samples from the target distribution. Building on this analysis, we provide a sharp description of the corresponding generative flow, which pushes the base Gaussian density forward to an approximation of the target density. In particular, we provide closed-form formulae for the distance between the mean of the generated mixture and the mean of the target mixture, which we show decays as Theta_n(1{n}). Finally, this rate is shown to be in fact Bayes-optimal.

In this paper we propose a highly efficient and very accurate deep learning method for estimating the propagation pathloss from a point x (transmitter location) to any point y on a planar domain. For applications such as user-cell site association and device-to-device link scheduling, an accurate knowledge of the pathloss function for all pairs of transmitter-receiver locations is very important. Commonly used statistical models approximate the pathloss as a decaying function of the distance between transmitter and receiver. However, in realistic propagation environments characterized by the presence of buildings, street canyons, and objects at different heights, such radial-symmetric functions yield very misleading results. In this paper we show that properly designed and trained deep neural networks are able to learn how to estimate the pathloss function, given an urban environment, in a very accurate and computationally efficient manner. Our proposed method, termed RadioUNet, learns from a physical simulation dataset, and generates pathloss estimations that are very close to the simulations, but are much faster to compute for real-time applications. Moreover, we propose methods for transferring what was learned from simulations to real-life. Numerical results show that our method significantly outperforms previously proposed methods.

Diffusion and flow matching models generate high-fidelity data by simulating paths defined by Ordinary or Stochastic Differential Equations (ODEs/SDEs), starting from a tractable prior distribution. The probability flow ODE formulation enables the use of advanced numerical solvers to accelerate sampling. Orthogonal yet vital to solver design is the discretization strategy. While early approaches employed handcrafted heuristics and recent methods adopt optimization-based techniques, most existing strategies enforce a globally shared timestep schedule across all samples. This uniform treatment fails to account for instance-specific complexity in the generative process, potentially limiting performance. Motivated by controlled experiments on synthetic data, which reveals the suboptimality of global schedules under instance-specific dynamics, we propose an instance-aware discretization framework. Our method learns to adapt timestep allocations based on input-dependent priors, extending gradient-based discretization search to the conditional generative setting. Empirical results across diverse settings, including synthetic data, pixel-space diffusion, latent-space images and video flow matching models, demonstrate that our method consistently improves generation quality with marginal tuning cost compared to training and negligible inference overhead.

Building Virtual Cells that can accurately simulate cellular responses to perturbations is a long-standing goal in systems biology. A fundamental challenge is that high-throughput single-cell sequencing is destructive: the same cell cannot be observed both before and after a perturbation. Thus, perturbation prediction requires mapping unpaired control and perturbed populations. Existing models address this by learning maps between distributions, but typically assume a single fixed response distribution when conditioned on observed cellular context (e.g., cell type) and the perturbation type. In reality, responses vary systematically due to unobservable latent factors such as microenvironmental fluctuations and complex batch effects, forming a manifold of possible distributions for the same observed conditions. To account for this variability, we introduce PerturbDiff, which shifts modeling from individual cells to entire distributions. By embedding distributions as points in a Hilbert space, we define a diffusion-based generative process operating directly over probability distributions. This allows PerturbDiff to capture population-level response shifts across hidden factors. Benchmarks on established datasets show that PerturbDiff achieves state-of-the-art performance in single-cell response prediction and generalizes substantially better to unseen perturbations. See our project page (https://katarinayuan.github.io/PerturbDiff-ProjectPage/), where code and data will be made publicly available (https://github.com/DeepGraphLearning/PerturbDiff).

Diffusion models have achieved remarkable performance in generative modeling, yet their theoretical foundations are often intricate, and the gap between mathematical formulations in papers and practical open-source implementations can be difficult to bridge. Existing tutorials primarily focus on deriving equations, offering limited guidance on how diffusion models actually operate in code. To address this, we present a concise implementation of approximately 300 lines that explains diffusion models from a code-execution perspective. Our minimal example preserves the essential components -- including forward diffusion, reverse sampling, the noise-prediction network, and the training loop -- while removing unnecessary engineering details. This technical report aims to provide researchers with a clear, implementation-first understanding of how diffusion models work in practice and how code and theory correspond. Our code and pre-trained models are available at: https://github.com/disanda/GM/tree/main/DDPM-DDIM-ClassifierFree.

We present rectified flow, a surprisingly simple approach to learning (neural) ordinary differential equation (ODE) models to transport between two empirically observed distributions \pi_0 and \pi_1, hence providing a unified solution to generative modeling and domain transfer, among various other tasks involving distribution transport. The idea of rectified flow is to learn the ODE to follow the straight paths connecting the points drawn from \pi_0 and \pi_1 as much as possible. This is achieved by solving a straightforward nonlinear least squares optimization problem, which can be easily scaled to large models without introducing extra parameters beyond standard supervised learning. The straight paths are special and preferred because they are the shortest paths between two points, and can be simulated exactly without time discretization and hence yield computationally efficient models. We show that the procedure of learning a rectified flow from data, called rectification, turns an arbitrary coupling of \pi_0 and \pi_1 to a new deterministic coupling with provably non-increasing convex transport costs. In addition, recursively applying rectification allows us to obtain a sequence of flows with increasingly straight paths, which can be simulated accurately with coarse time discretization in the inference phase. In empirical studies, we show that rectified flow performs superbly on image generation, image-to-image translation, and domain adaptation. In particular, on image generation and translation, our method yields nearly straight flows that give high quality results even with a single Euler discretization step.

Deep residual networks have emerged as a family of extremely deep architectures showing compelling accuracy and nice convergence behaviors. In this paper, we analyze the propagation formulations behind the residual building blocks, which suggest that the forward and backward signals can be directly propagated from one block to any other block, when using identity mappings as the skip connections and after-addition activation. A series of ablation experiments support the importance of these identity mappings. This motivates us to propose a new residual unit, which makes training easier and improves generalization. We report improved results using a 1001-layer ResNet on CIFAR-10 (4.62% error) and CIFAR-100, and a 200-layer ResNet on ImageNet. Code is available at: https://github.com/KaimingHe/resnet-1k-layers

We introduce a new paradigm for generative modeling built on Continuous Normalizing Flows (CNFs), allowing us to train CNFs at unprecedented scale. Specifically, we present the notion of Flow Matching (FM), a simulation-free approach for training CNFs based on regressing vector fields of fixed conditional probability paths. Flow Matching is compatible with a general family of Gaussian probability paths for transforming between noise and data samples -- which subsumes existing diffusion paths as specific instances. Interestingly, we find that employing FM with diffusion paths results in a more robust and stable alternative for training diffusion models. Furthermore, Flow Matching opens the door to training CNFs with other, non-diffusion probability paths. An instance of particular interest is using Optimal Transport (OT) displacement interpolation to define the conditional probability paths. These paths are more efficient than diffusion paths, provide faster training and sampling, and result in better generalization. Training CNFs using Flow Matching on ImageNet leads to consistently better performance than alternative diffusion-based methods in terms of both likelihood and sample quality, and allows fast and reliable sample generation using off-the-shelf numerical ODE solvers.

Despite the success of physics-informed neural networks (PINNs) in approximating partial differential equations (PDEs), PINNs can sometimes fail to converge to the correct solution in problems involving complicated PDEs. This is reflected in several recent studies on characterizing the "failure modes" of PINNs, although a thorough understanding of the connection between PINN failure modes and sampling strategies is missing. In this paper, we provide a novel perspective of failure modes of PINNs by hypothesizing that training PINNs relies on successful "propagation" of solution from initial and/or boundary condition points to interior points. We show that PINNs with poor sampling strategies can get stuck at trivial solutions if there are propagation failures, characterized by highly imbalanced PDE residual fields. To mitigate propagation failures, we propose a novel Retain-Resample-Release sampling (R3) algorithm that can incrementally accumulate collocation points in regions of high PDE residuals with little to no computational overhead. We provide an extension of R3 sampling to respect the principle of causality while solving time-dependent PDEs. We theoretically analyze the behavior of R3 sampling and empirically demonstrate its efficacy and efficiency in comparison with baselines on a variety of PDE problems.

Implicit neural fields, typically encoded by a multilayer perceptron (MLP) that maps from coordinates (e.g., xyz) to signals (e.g., signed distances), have shown remarkable promise as a high-fidelity and compact representation. However, the lack of a regular and explicit grid structure also makes it challenging to apply generative modeling directly on implicit neural fields in order to synthesize new data. To this end, we propose HyperDiffusion, a novel approach for unconditional generative modeling of implicit neural fields. HyperDiffusion operates directly on MLP weights and generates new neural implicit fields encoded by synthesized MLP parameters. Specifically, a collection of MLPs is first optimized to faithfully represent individual data samples. Subsequently, a diffusion process is trained in this MLP weight space to model the underlying distribution of neural implicit fields. HyperDiffusion enables diffusion modeling over a implicit, compact, and yet high-fidelity representation of complex signals across 3D shapes and 4D mesh animations within one single unified framework.

Physics-informed neural networks (PINNs) leverage neural-networks to find the solutions of partial differential equation (PDE)-constrained optimization problems with initial conditions and boundary conditions as soft constraints. These soft constraints are often considered to be the sources of the complexity in the training phase of PINNs. Here, we demonstrate that the challenge of training (i) persists even when the boundary conditions are strictly enforced, and (ii) is closely related to the Kolmogorov n-width associated with problems demonstrating transport, convection, traveling waves, or moving fronts. Given this realization, we describe the mechanism underlying the training schemes such as those used in eXtended PINNs (XPINN), curriculum regularization, and sequence-to-sequence learning. For an important category of PDEs, i.e., governed by non-linear convection-diffusion equation, we propose reformulating PINNs on a Lagrangian frame of reference, i.e., LPINNs, as a PDE-informed solution. A parallel architecture with two branches is proposed. One branch solves for the state variables on the characteristics, and the second branch solves for the low-dimensional characteristics curves. The proposed architecture conforms to the causality innate to the convection, and leverages the direction of travel of the information in the domain. Finally, we demonstrate that the loss landscapes of LPINNs are less sensitive to the so-called "complexity" of the problems, compared to those in the traditional PINNs in the Eulerian framework.

Diffusion models (DMs) represent state-of-the-art generative models for continuous inputs. DMs work by constructing a Stochastic Differential Equation (SDE) in the input space (ie, position space), and using a neural network to reverse it. In this work, we introduce a novel generative modeling framework grounded in phase space dynamics, where a phase space is defined as {an augmented space encompassing both position and velocity.} Leveraging insights from Stochastic Optimal Control, we construct a path measure in the phase space that enables efficient sampling. {In contrast to DMs, our framework demonstrates the capability to generate realistic data points at an early stage of dynamics propagation.} This early prediction sets the stage for efficient data generation by leveraging additional velocity information along the trajectory. On standard image generation benchmarks, our model yields favorable performance over baselines in the regime of small Number of Function Evaluations (NFEs). Furthermore, our approach rivals the performance of diffusion models equipped with efficient sampling techniques, underscoring its potential as a new tool generative modeling.

Modeling radio propagation is essential for wireless network design and performance optimization. Traditional methods rely on physics models of radio propagation, which can be inaccurate or inflexible. In this work, we propose using graph neural networks to learn radio propagation behaviors directly from real-world network data. Our approach converts the radio propagation environment into a graph representation, with nodes corresponding to locations and edges representing spatial and ray-tracing relationships between locations. The graph is generated by converting images of the environment into a graph structure, with specific relationships between nodes. The model is trained on this graph representation, using sensor measurements as target data. We demonstrate that the graph neural network, which learns to predict radio propagation directly from data, achieves competitive performance compared to traditional heuristic models. This data-driven approach outperforms classic numerical solvers in terms of both speed and accuracy. To the best of our knowledge, we are the first to apply graph neural networks to real-world radio propagation data to generate coverage maps, enabling generative models of signal propagation with point measurements only.

Quantum computation is an emerging technology with important potential for solving certain problems pivotal in various scientific and engineering disciplines. This paper introduces an efficient quantum protocol for the explicit construction of the block-encoding for an important class of Hamiltonians. Using the Schrodingerisation technique -- which converts non-conservative PDEs into conservative ones -- this particular class of Hamiltonians is shown to be sufficient for simulating any linear partial differential equations that have coefficients which are polynomial functions. The class of Hamiltonians consist of discretisations of polynomial products and sums of position and momentum operators. This construction is explicit and leverages minimal one- and two-qubit operations. The explicit construction of this block-encoding forms a fundamental building block for constructing the unitary evolution operator for this Hamiltonian. The proposed algorithm exhibits polynomial scaling with respect to the spatial partitioning size, suggesting an exponential speedup over classical finite-difference methods. This work provides an important foundation for building explicit and efficient quantum circuits for solving partial differential equations.

We develop a framework for non-asymptotic analysis of deterministic samplers used for diffusion generative modeling. Several recent works have analyzed stochastic samplers using tools like Girsanov's theorem and a chain rule variant of the interpolation argument. Unfortunately, these techniques give vacuous bounds when applied to deterministic samplers. We give a new operational interpretation for deterministic sampling by showing that one step along the probability flow ODE can be expressed as two steps: 1) a restoration step that runs gradient ascent on the conditional log-likelihood at some infinitesimally previous time, and 2) a degradation step that runs the forward process using noise pointing back towards the current iterate. This perspective allows us to extend denoising diffusion implicit models to general, non-linear forward processes. We then develop the first polynomial convergence bounds for these samplers under mild conditions on the data distribution.

The development of effective explainability tools for Transformers is a crucial pursuit in deep learning research. One of the most promising approaches in this domain is Layer-wise Relevance Propagation (LRP), which propagates relevance scores backward through the network to the input space by redistributing activation values based on predefined rules. However, existing LRP-based methods for Transformer explainability entirely overlook a critical component of the Transformer architecture: its positional encoding (PE), resulting in violation of the conservation property, and the loss of an important and unique type of relevance, which is also associated with structural and positional features. To address this limitation, we reformulate the input space for Transformer explainability as a set of position-token pairs. This allows us to propose specialized theoretically-grounded LRP rules designed to propagate attributions across various positional encoding methods, including Rotary, Learnable, and Absolute PE. Extensive experiments with both fine-tuned classifiers and zero-shot foundation models, such as LLaMA 3, demonstrate that our method significantly outperforms the state-of-the-art in both vision and NLP explainability tasks. Our code is publicly available.

One of the key components within diffusion models is the UNet for noise prediction. While several works have explored basic properties of the UNet decoder, its encoder largely remains unexplored. In this work, we conduct the first comprehensive study of the UNet encoder. We empirically analyze the encoder features and provide insights to important questions regarding their changes at the inference process. In particular, we find that encoder features change gently, whereas the decoder features exhibit substantial variations across different time-steps. This finding inspired us to omit the encoder at certain adjacent time-steps and reuse cyclically the encoder features in the previous time-steps for the decoder. Further based on this observation, we introduce a simple yet effective encoder propagation scheme to accelerate the diffusion sampling for a diverse set of tasks. By benefiting from our propagation scheme, we are able to perform in parallel the decoder at certain adjacent time-steps. Additionally, we introduce a prior noise injection method to improve the texture details in the generated image. Besides the standard text-to-image task, we also validate our approach on other tasks: text-to-video, personalized generation and reference-guided generation. Without utilizing any knowledge distillation technique, our approach accelerates both the Stable Diffusion (SD) and the DeepFloyd-IF models sampling by 41% and 24% respectively, while maintaining high-quality generation performance. Our code is available in https://github.com/hutaiHang/Faster-Diffusion{FasterDiffusion}.

Normalization layers are one of the key building blocks for deep neural networks. Several theoretical studies have shown that batch normalization improves the signal propagation, by avoiding the representations from becoming collinear across the layers. However, results on mean-field theory of batch normalization also conclude that this benefit comes at the expense of exploding gradients in depth. Motivated by these two aspects of batch normalization, in this study we pose the following question: "Can a batch-normalized network keep the optimal signal propagation properties, but avoid exploding gradients?" We answer this question in the affirmative by giving a particular construction of an Multi-Layer Perceptron (MLP) with linear activations and batch-normalization that provably has bounded gradients at any depth. Based on Weingarten calculus, we develop a rigorous and non-asymptotic theory for this constructed MLP that gives a precise characterization of forward signal propagation, while proving that gradients remain bounded for linearly independent input samples, which holds in most practical settings. Inspired by our theory, we also design an activation shaping scheme that empirically achieves the same properties for certain non-linear activations.

Diffusion-based generative models have achieved remarkable success in image generation. Their guidance formulation allows an external model to plug-and-play control the generation process for various tasks without finetuning the diffusion model. However, the direct use of publicly available off-the-shelf models for guidance fails due to their poor performance on noisy inputs. For that, the existing practice is to fine-tune the guidance models with labeled data corrupted with noises. In this paper, we argue that this practice has limitations in two aspects: (1) performing on inputs with extremely various noises is too hard for a single guidance model; (2) collecting labeled datasets hinders scaling up for various tasks. To tackle the limitations, we propose a novel strategy that leverages multiple experts where each expert is specialized in a particular noise range and guides the reverse process of the diffusion at its corresponding timesteps. However, as it is infeasible to manage multiple networks and utilize labeled data, we present a practical guidance framework termed Practical Plug-And-Play (PPAP), which leverages parameter-efficient fine-tuning and data-free knowledge transfer. We exhaustively conduct ImageNet class conditional generation experiments to show that our method can successfully guide diffusion with small trainable parameters and no labeled data. Finally, we show that image classifiers, depth estimators, and semantic segmentation models can guide publicly available GLIDE through our framework in a plug-and-play manner. Our code is available at https://github.com/riiid/PPAP.

This paper considers the learning of logical (Boolean) functions with focus on the generalization on the unseen (GOTU) setting, a strong case of out-of-distribution generalization. This is motivated by the fact that the rich combinatorial nature of data in certain reasoning tasks (e.g., arithmetic/logic) makes representative data sampling challenging, and learning successfully under GOTU gives a first vignette of an 'extrapolating' or 'reasoning' learner. We then study how different network architectures trained by (S)GD perform under GOTU and provide both theoretical and experimental evidence that for a class of network models including instances of Transformers, random features models, and diagonal linear networks, a min-degree-interpolator (MDI) is learned on the unseen. We also provide evidence that other instances with larger learning rates or mean-field networks reach leaky MDIs. These findings lead to two implications: (1) we provide an explanation to the length generalization problem (e.g., Anil et al. 2022); (2) we introduce a curriculum learning algorithm called Degree-Curriculum that learns monomials more efficiently by incrementing supports.

Model distillation has become essential for creating smaller, deployable language models that retain larger system capabilities. However, widespread deployment raises concerns about resilience to adversarial manipulation. This paper investigates vulnerability of distilled models to adversarial injection of biased content during training. We demonstrate that adversaries can inject subtle biases into teacher models through minimal data poisoning, which propagates to student models and becomes significantly amplified. We propose two propagation modes: Untargeted Propagation, where bias affects multiple tasks, and Targeted Propagation, focusing on specific tasks while maintaining normal behavior elsewhere. With only 25 poisoned samples (0.25% poisoning rate), student models generate biased responses 76.9% of the time in targeted scenarios - higher than 69.4% in teacher models. For untargeted propagation, adversarial bias appears 6x-29x more frequently in student models on unseen tasks. We validate findings across six bias types (targeted advertisements, phishing links, narrative manipulations, insecure coding practices), various distillation methods, and different modalities spanning text and code generation. Our evaluation reveals shortcomings in current defenses - perplexity filtering, bias detection systems, and LLM-based autorater frameworks - against these attacks. Results expose significant security vulnerabilities in distilled models, highlighting need for specialized safeguards. We propose practical design principles for building effective adversarial bias mitigation strategies.

Recent advances in diffusion models have shown remarkable potential in the conditional generation of novel molecules. These models can be guided in two ways: (i) explicitly, through additional features representing the condition, or (ii) implicitly, using a property predictor. However, training property predictors or conditional diffusion models requires an abundance of labeled data and is inherently challenging in real-world applications. We propose a novel approach that attenuates the limitations of acquiring large labeled datasets by leveraging domain knowledge from quantum chemistry as a non-differentiable oracle to guide an unconditional diffusion model. Instead of relying on neural networks, the oracle provides accurate guidance in the form of estimated gradients, allowing the diffusion process to sample from a conditional distribution specified by quantum chemistry. We show that this results in more precise conditional generation of novel and stable molecular structures. Our experiments demonstrate that our method: (1) significantly reduces atomic forces, enhancing the validity of generated molecules when used for stability optimization; (2) is compatible with both explicit and implicit guidance in diffusion models, enabling joint optimization of molecular properties and stability; and (3) generalizes effectively to molecular optimization tasks beyond stability optimization.

We propose a new method to ensure neural ordinary differential equations (ODEs) satisfy output specifications by using invariance set propagation. Our approach uses a class of control barrier functions to transform output specifications into constraints on the parameters and inputs of the learning system. This setup allows us to achieve output specification guarantees simply by changing the constrained parameters/inputs both during training and inference. Moreover, we demonstrate that our invariance set propagation through data-controlled neural ODEs not only maintains generalization performance but also creates an additional degree of robustness by enabling causal manipulation of the system's parameters/inputs. We test our method on a series of representation learning tasks, including modeling physical dynamics and convexity portraits, as well as safe collision avoidance for autonomous vehicles.

Generative models inspired by dynamical transport of measure -- such as flows and diffusions -- construct a continuous-time map between two probability densities. Conventionally, one of these is the target density, only accessible through samples, while the other is taken as a simple base density that is data-agnostic. In this work, using the framework of stochastic interpolants, we formalize how to couple the base and the target densities. This enables us to incorporate information about class labels or continuous embeddings to construct dynamical transport maps that serve as conditional generative models. We show that these transport maps can be learned by solving a simple square loss regression problem analogous to the standard independent setting. We demonstrate the usefulness of constructing dependent couplings in practice through experiments in super-resolution and in-painting.

Although diffusion models (DMs) have shown promising performances in a number of tasks (e.g., speech synthesis and image generation), they might suffer from error propagation because of their sequential structure. However, this is not certain because some sequential models, such as Conditional Random Field (CRF), are free from this problem. To address this issue, we develop a theoretical framework to mathematically formulate error propagation in the architecture of DMs, The framework contains three elements, including modular error, cumulative error, and propagation equation. The modular and cumulative errors are related by the equation, which interprets that DMs are indeed affected by error propagation. Our theoretical study also suggests that the cumulative error is closely related to the generation quality of DMs. Based on this finding, we apply the cumulative error as a regularization term to reduce error propagation. Because the term is computationally intractable, we derive its upper bound and design a bootstrap algorithm to efficiently estimate the bound for optimization. We have conducted extensive experiments on multiple image datasets, showing that our proposed regularization reduces error propagation, significantly improves vanilla DMs, and outperforms previous baselines.

We propose PROSE-FD, a zero-shot multimodal PDE foundational model for simultaneous prediction of heterogeneous two-dimensional physical systems related to distinct fluid dynamics settings. These systems include shallow water equations and the Navier-Stokes equations with incompressible and compressible flow, regular and complex geometries, and different buoyancy settings. This work presents a new transformer-based multi-operator learning approach that fuses symbolic information to perform operator-based data prediction, i.e. non-autoregressive. By incorporating multiple modalities in the inputs, the PDE foundation model builds in a pathway for including mathematical descriptions of the physical behavior. We pre-train our foundation model on 6 parametric families of equations collected from 13 datasets, including over 60K trajectories. Our model outperforms popular operator learning, computer vision, and multi-physics models, in benchmark forward prediction tasks. We test our architecture choices with ablation studies.

We present adversarial flow models, a class of generative models that unifies adversarial models and flow models. Our method supports native one-step or multi-step generation and is trained using the adversarial objective. Unlike traditional GANs, where the generator learns an arbitrary transport plan between the noise and the data distributions, our generator learns a deterministic noise-to-data mapping, which is the same optimal transport as in flow-matching models. This significantly stabilizes adversarial training. Also, unlike consistency-based methods, our model directly learns one-step or few-step generation without needing to learn the intermediate timesteps of the probability flow for propagation. This saves model capacity, reduces training iterations, and avoids error accumulation. Under the same 1NFE setting on ImageNet-256px, our B/2 model approaches the performance of consistency-based XL/2 models, while our XL/2 model creates a new best FID of 2.38. We additionally show the possibility of end-to-end training of 56-layer and 112-layer models through depth repetition without any intermediate supervision, and achieve FIDs of 2.08 and 1.94 using a single forward pass, surpassing their 2NFE and 4NFE counterparts.

The choice of approximate posterior distribution is one of the core problems in variational inference. Most applications of variational inference employ simple families of posterior approximations in order to allow for efficient inference, focusing on mean-field or other simple structured approximations. This restriction has a significant impact on the quality of inferences made using variational methods. We introduce a new approach for specifying flexible, arbitrarily complex and scalable approximate posterior distributions. Our approximations are distributions constructed through a normalizing flow, whereby a simple initial density is transformed into a more complex one by applying a sequence of invertible transformations until a desired level of complexity is attained. We use this view of normalizing flows to develop categories of finite and infinitesimal flows and provide a unified view of approaches for constructing rich posterior approximations. We demonstrate that the theoretical advantages of having posteriors that better match the true posterior, combined with the scalability of amortized variational approaches, provides a clear improvement in performance and applicability of variational inference.

This paper presents a novel virus propagation model using NetLogo. The model allows agents to move across multiple sites using different routes. Routes can be configured, enabled for mobility and (un)locked down independently. Similarly, locations can also be (un)locked down independently. Agents can get infected, propagate their infections to others, can take precautions against infection and also subsequently recover from infection. This model contains certain features that are not present in existing models. The model may be used for educational and research purposes, and the code is made available as open source. This model may also provide a broader framework for more detailed simulations. The results presented are only to demonstrate the model functionalities and do not serve any other purpose.

To balance quality and cost, various domain areas of science and engineering run simulations at multiple levels of sophistication. Multi-fidelity active learning aims to learn a direct mapping from input parameters to simulation outputs at the highest fidelity by actively acquiring data from multiple fidelity levels. However, existing approaches based on Gaussian processes are hardly scalable to high-dimensional data. Deep learning-based methods often impose a hierarchical structure in hidden representations, which only supports passing information from low-fidelity to high-fidelity. These approaches can lead to the undesirable propagation of errors from low-fidelity representations to high-fidelity ones. We propose a novel framework called Disentangled Multi-fidelity Deep Bayesian Active Learning (D-MFDAL), which learns the surrogate models conditioned on the distribution of functions at multiple fidelities. On benchmark tasks of learning deep surrogates of partial differential equations including heat equation, Poisson's equation and fluid simulations, our approach significantly outperforms state-of-the-art in prediction accuracy and sample efficiency.

Layer-wise Relevance Propagation (LRP) provides principled attribution for neural networks through conservation properties and foundations in Deep Taylor Decomposition. However, existing implementations operate at the module level, requiring architecture-specific propagation rules and modifications. These limit the generality of target model and sustainability of implementations as architectures evolve. We introduce DynamicLRP, a model-agnostic LRP framework operating at the tensor operation level. By decomposing attribution to individual operations within computation graphs and introducing a novel mechanism for deferred activation resolution, named the Promise System, our approach achieves true architecture agnosticity while maintaining LRP's theoretical guarantees. This design operates independently of backpropagation machinery, enabling operation on arbitrary computation graphs without model modification and side-by-side execution with gradient backpropagation. Being based on computation graphs, this method is theoretically extensible to other deep learning libraries that support auto-differentiation. We demonstrate faithfulness matching or exceeding specialized implementations (1.77 vs 1.69 ABPC on VGG, equivalent performance on ViT, 93.70\% and 95.06\% top-1 attribution accuracy for explaining RoBERTa-large and Flan-T5-large answers on SQuADv2, respectively) while maintaining practical efficiency on models with hundreds of millions of parameters. We achieved 99.92\% node coverage across 31,465 computation graph nodes from 15 diverse architectures, including state-space models (Mamba), audio transformers (Whisper), and multimodal systems (DePlot) without any model-specific code with rules for 47 fundamental operations implemented. Our operation-level decomposition and Promise System establish a sustainable, extensible foundation for LRP across evolving architectures.

Diffusion (score-based) generative models have been widely used for modeling various types of complex data, including images, audios, and point clouds. Recently, the deep connection between forward-backward stochastic differential equations (SDEs) and diffusion-based models has been revealed, and several new variants of SDEs are proposed (e.g., sub-VP, critically-damped Langevin) along this line. Despite the empirical success of the hand-crafted fixed forward SDEs, a great quantity of proper forward SDEs remain unexplored. In this work, we propose a general framework for parameterizing the diffusion model, especially the spatial part of the forward SDE. An abstract formalism is introduced with theoretical guarantees, and its connection with previous diffusion models is leveraged. We demonstrate the theoretical advantage of our method from an optimization perspective. Numerical experiments on synthetic datasets, MINIST and CIFAR10 are also presented to validate the effectiveness of our framework.

This work studies discrete diffusion probabilistic models with applications to natural language generation. We derive an alternative yet equivalent formulation of the sampling from discrete diffusion processes and leverage this insight to develop a family of reparameterized discrete diffusion models. The derived generic framework is highly flexible, offers a fresh perspective of the generation process in discrete diffusion models, and features more effective training and decoding techniques. We conduct extensive experiments to evaluate the text generation capability of our model, demonstrating significant improvements over existing diffusion models.

Activation patching is a standard method in mechanistic interpretability for localizing the components of a model responsible for specific behaviors, but it is computationally expensive to apply at scale. Attribution patching offers a faster, gradient-based approximation, yet suffers from noise and reduced reliability in deep, highly non-linear networks. In this work, we introduce Relevance Patching (RelP), which replaces the local gradients in attribution patching with propagation coefficients derived from Layer-wise Relevance Propagation (LRP). LRP propagates the network's output backward through the layers, redistributing relevance to lower-level components according to local propagation rules that ensure properties such as relevance conservation or improved signal-to-noise ratio. Like attribution patching, RelP requires only two forward passes and one backward pass, maintaining computational efficiency while improving faithfulness. We validate RelP across a range of models and tasks, showing that it more accurately approximates activation patching than standard attribution patching, particularly when analyzing residual stream and MLP outputs in the Indirect Object Identification (IOI) task. For instance, for MLP outputs in GPT-2 Large, attribution patching achieves a Pearson correlation of 0.006, whereas RelP reaches 0.956, highlighting the improvement offered by RelP. Additionally, we compare the faithfulness of sparse feature circuits identified by RelP and Integrated Gradients (IG), showing that RelP achieves comparable faithfulness without the extra computational cost associated with IG.

While recent advancements in large language model (LLM) alignment have enabled the effective identification of malicious objectives involving scene nesting and keyword rewriting, our study reveals that these methods remain inadequate at detecting malicious objectives expressed through context within nested harmless objectives. This study identifies a previously overlooked vulnerability, which we term Attack via Implicit Reference (AIR). AIR decomposes a malicious objective into permissible objectives and links them through implicit references within the context. This method employs multiple related harmless objectives to generate malicious content without triggering refusal responses, thereby effectively bypassing existing detection techniques.Our experiments demonstrate AIR's effectiveness across state-of-the-art LLMs, achieving an attack success rate (ASR) exceeding 90% on most models, including GPT-4o, Claude-3.5-Sonnet, and Qwen-2-72B. Notably, we observe an inverse scaling phenomenon, where larger models are more vulnerable to this attack method. These findings underscore the urgent need for defense mechanisms capable of understanding and preventing contextual attacks. Furthermore, we introduce a cross-model attack strategy that leverages less secure models to generate malicious contexts, thereby further increasing the ASR when targeting other models.Our code and jailbreak artifacts can be found at https://github.com/Lucas-TY/llm_Implicit_reference.

To synthesize high-fidelity samples, diffusion models typically require auxiliary data to guide the generation process. However, it is impractical to procure the painstaking patch-level annotation effort required in specialized domains like histopathology and satellite imagery; it is often performed by domain experts and involves hundreds of millions of patches. Modern-day self-supervised learning (SSL) representations encode rich semantic and visual information. In this paper, we posit that such representations are expressive enough to act as proxies to fine-grained human labels. We introduce a novel approach that trains diffusion models conditioned on embeddings from SSL. Our diffusion models successfully project these features back to high-quality histopathology and remote sensing images. In addition, we construct larger images by assembling spatially consistent patches inferred from SSL embeddings, preserving long-range dependencies. Augmenting real data by generating variations of real images improves downstream classifier accuracy for patch-level and larger, image-scale classification tasks. Our models are effective even on datasets not encountered during training, demonstrating their robustness and generalizability. Generating images from learned embeddings is agnostic to the source of the embeddings. The SSL embeddings used to generate a large image can either be extracted from a reference image, or sampled from an auxiliary model conditioned on any related modality (e.g. class labels, text, genomic data). As proof of concept, we introduce the text-to-large image synthesis paradigm where we successfully synthesize large pathology and satellite images out of text descriptions.

Flow-based generative models achieve state-of-the-art sample quality, but require the expensive solution of a differential equation at inference time. Flow map models, commonly known as consistency models, encompass many recent efforts to improve inference-time efficiency by learning the solution operator of this differential equation. Yet despite their promise, these models lack a unified description that clearly explains how to learn them efficiently in practice. Here, building on the methodology proposed in Boffi et. al. (2024), we present a systematic algorithmic framework for directly learning the flow map associated with a flow or diffusion model. By exploiting a relationship between the velocity field underlying a continuous-time flow and the instantaneous rate of change of the flow map, we show how to convert any distillation scheme into a direct training algorithm via self-distillation, eliminating the need for pre-trained teachers. We introduce three algorithmic families based on different mathematical characterizations of the flow map: Eulerian, Lagrangian, and Progressive methods, which we show encompass and extend all known distillation and direct training schemes for consistency models. We find that the novel class of Lagrangian methods, which avoid both spatial derivatives and bootstrapping from small steps by design, achieve significantly more stable training and higher performance than more standard Eulerian and Progressive schemes. Our methodology unifies existing training schemes under a single common framework and reveals new design principles for accelerated generative modeling. Associated code is available at https://github.com/nmboffi/flow-maps.

We introduce Functional Diffusion Processes (FDPs), which generalize score-based diffusion models to infinite-dimensional function spaces. FDPs require a new mathematical framework to describe the forward and backward dynamics, and several extensions to derive practical training objectives. These include infinite-dimensional versions of Girsanov theorem, in order to be able to compute an ELBO, and of the sampling theorem, in order to guarantee that functional evaluations in a countable set of points are equivalent to infinite-dimensional functions. We use FDPs to build a new breed of generative models in function spaces, which do not require specialized network architectures, and that can work with any kind of continuous data. Our results on real data show that FDPs achieve high-quality image generation, using a simple MLP architecture with orders of magnitude fewer parameters than existing diffusion models.

We show that taking the width and depth to infinity in a deep neural network with skip connections, when branches are scaled by 1/depth (the only nontrivial scaling), result in the same covariance structure no matter how that limit is taken. This explains why the standard infinite-width-then-depth approach provides practical insights even for networks with depth of the same order as width. We also demonstrate that the pre-activations, in this case, have Gaussian distributions which has direct applications in Bayesian deep learning. We conduct extensive simulations that show an excellent match with our theoretical findings.

We address the challenge of sound propagation simulations in 3D virtual rooms with moving sources, which have applications in virtual/augmented reality, game audio, and spatial computing. Solutions to the wave equation can describe wave phenomena such as diffraction and interference. However, simulating them using conventional numerical discretization methods with hundreds of source and receiver positions is intractable, making stimulating a sound field with moving sources impractical. To overcome this limitation, we propose using deep operator networks to approximate linear wave-equation operators. This enables the rapid prediction of sound propagation in realistic 3D acoustic scenes with moving sources, achieving millisecond-scale computations. By learning a compact surrogate model, we avoid the offline calculation and storage of impulse responses for all relevant source/listener pairs. Our experiments, including various complex scene geometries, show good agreement with reference solutions, with root mean squared errors ranging from 0.02 Pa to 0.10 Pa. Notably, our method signifies a paradigm shift as no prior machine learning approach has achieved precise predictions of complete wave fields within realistic domains. We anticipate that our findings will drive further exploration of deep neural operator methods, advancing research in immersive user experiences within virtual environments.

In the realm of generative models for graphs, extensive research has been conducted. However, most existing methods struggle with large graphs due to the complexity of representing the entire joint distribution across all node pairs and capturing both global and local graph structures simultaneously. To overcome these issues, we introduce a method that generates a graph by progressively expanding a single node to a target graph. In each step, nodes and edges are added in a localized manner through denoising diffusion, building first the global structure, and then refining the local details. The local generation avoids modeling the entire joint distribution over all node pairs, achieving substantial computational savings with subquadratic runtime relative to node count while maintaining high expressivity through multiscale generation. Our experiments show that our model achieves state-of-the-art performance on well-established benchmark datasets while successfully scaling to graphs with at least 5000 nodes. Our method is also the first to successfully extrapolate to graphs outside of the training distribution, showcasing a much better generalization capability over existing methods.

We propose a new approach for propagating stable probability distributions through neural networks. Our method is based on local linearization, which we show to be an optimal approximation in terms of total variation distance for the ReLU non-linearity. This allows propagating Gaussian and Cauchy input uncertainties through neural networks to quantify their output uncertainties. To demonstrate the utility of propagating distributions, we apply the proposed method to predicting calibrated confidence intervals and selective prediction on out-of-distribution data. The results demonstrate a broad applicability of propagating distributions and show the advantages of our method over other approaches such as moment matching.

Implicitly defined, continuous, differentiable signal representations parameterized by neural networks have emerged as a powerful paradigm, offering many possible benefits over conventional representations. However, current network architectures for such implicit neural representations are incapable of modeling signals with fine detail, and fail to represent a signal's spatial and temporal derivatives, despite the fact that these are essential to many physical signals defined implicitly as the solution to partial differential equations. We propose to leverage periodic activation functions for implicit neural representations and demonstrate that these networks, dubbed sinusoidal representation networks or Sirens, are ideally suited for representing complex natural signals and their derivatives. We analyze Siren activation statistics to propose a principled initialization scheme and demonstrate the representation of images, wavefields, video, sound, and their derivatives. Further, we show how Sirens can be leveraged to solve challenging boundary value problems, such as particular Eikonal equations (yielding signed distance functions), the Poisson equation, and the Helmholtz and wave equations. Lastly, we combine Sirens with hypernetworks to learn priors over the space of Siren functions.

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.

A central problem in machine learning involves modeling complex data-sets using highly flexible families of probability distributions in which learning, sampling, inference, and evaluation are still analytically or computationally tractable. Here, we develop an approach that simultaneously achieves both flexibility and tractability. The essential idea, inspired by non-equilibrium statistical physics, is to systematically and slowly destroy structure in a data distribution through an iterative forward diffusion process. We then learn a reverse diffusion process that restores structure in data, yielding a highly flexible and tractable generative model of the data. This approach allows us to rapidly learn, sample from, and evaluate probabilities in deep generative models with thousands of layers or time steps, as well as to compute conditional and posterior probabilities under the learned model. We additionally release an open source reference implementation of the algorithm.

As mathematical computing becomes more democratized in high-level languages, high-performance symbolic-numeric systems are necessary for domain scientists and engineers to get the best performance out of their machine without deep knowledge of code optimization. Naturally, users need different term types either to have different algebraic properties for them, or to use efficient data structures. To this end, we developed Symbolics.jl, an extendable symbolic system which uses dynamic multiple dispatch to change behavior depending on the domain needs. In this work we detail an underlying abstract term interface which allows for speed without sacrificing generality. We show that by formalizing a generic API on actions independent of implementation, we can retroactively add optimized data structures to our system without changing the pre-existing term rewriters. We showcase how this can be used to optimize term construction and give a 113x acceleration on general symbolic transformations. Further, we show that such a generic API allows for complementary term-rewriting implementations. We demonstrate the ability to swap between classical term-rewriting simplifiers and e-graph-based term-rewriting simplifiers. We showcase an e-graph ruleset which minimizes the number of CPU cycles during expression evaluation, and demonstrate how it simplifies a real-world reaction-network simulation to halve the runtime. Additionally, we show a reaction-diffusion partial differential equation solver which is able to be automatically converted into symbolic expressions via multiple dispatch tracing, which is subsequently accelerated and parallelized to give a 157x simulation speedup. Together, this presents Symbolics.jl as a next-generation symbolic-numeric computing environment geared towards modeling and simulation.

Despite Graph Neural Networks (GNNs) have achieved prominent success in many graph-based learning problem, such as credit risk assessment in financial networks and fake news detection in social networks. However, the trained GNNs still make errors and these errors may cause serious negative impact on society. Model editing, which corrects the model behavior on wrongly predicted target samples while leaving model predictions unchanged on unrelated samples, has garnered significant interest in the fields of computer vision and natural language processing. However, model editing for graph neural networks (GNNs) is rarely explored, despite GNNs' widespread applicability. To fill the gap, we first observe that existing model editing methods significantly deteriorate prediction accuracy (up to 50% accuracy drop) in GNNs while a slight accuracy drop in multi-layer perception (MLP). The rationale behind this observation is that the node aggregation in GNNs will spread the editing effect throughout the whole graph. This propagation pushes the node representation far from its original one. Motivated by this observation, we propose Editable Graph Neural Networks (EGNN), a neighbor propagation-free approach to correct the model prediction on misclassified nodes. Specifically, EGNN simply stitches an MLP to the underlying GNNs, where the weights of GNNs are frozen during model editing. In this way, EGNN disables the propagation during editing while still utilizing the neighbor propagation scheme for node prediction to obtain satisfactory results. Experiments demonstrate that EGNN outperforms existing baselines in terms of effectiveness (correcting wrong predictions with lower accuracy drop), generalizability (correcting wrong predictions for other similar nodes), and efficiency (low training time and memory) on various graph datasets.

The optimization of the latents and parameters of diffusion models with respect to some differentiable metric defined on the output of the model is a challenging and complex problem. The sampling for diffusion models is done by solving either the probability flow ODE or diffusion SDE wherein a neural network approximates the score function allowing a numerical ODE/SDE solver to be used. However, naive backpropagation techniques are memory intensive, requiring the storage of all intermediate states, and face additional complexity in handling the injected noise from the diffusion term of the diffusion SDE. We propose a novel family of bespoke ODE solvers to the continuous adjoint equations for diffusion models, which we call AdjointDEIS. We exploit the unique construction of diffusion SDEs to further simplify the formulation of the continuous adjoint equations using exponential integrators. Moreover, we provide convergence order guarantees for our bespoke solvers. Significantly, we show that continuous adjoint equations for diffusion SDEs actually simplify to a simple ODE. Lastly, we demonstrate the effectiveness of AdjointDEIS for guided generation with an adversarial attack in the form of the face morphing problem. Our code will be released on our project page https://zblasingame.github.io/AdjointDEIS/

We introduce Generalized Discrete Diffusion from Snapshots (GDDS), a unified framework for discrete diffusion modeling that supports arbitrary noising processes over large discrete state spaces. Our formulation encompasses all existing discrete diffusion approaches, while allowing significantly greater flexibility in the choice of corruption dynamics. The forward noising process relies on uniformization and enables fast arbitrary corruption. For the reverse process, we derive a simple evidence lower bound (ELBO) based on snapshot latents, instead of the entire noising path, that allows efficient training of standard generative modeling architectures with clear probabilistic interpretation. Our experiments on large-vocabulary discrete generation tasks suggest that the proposed framework outperforms existing discrete diffusion methods in terms of training efficiency and generation quality, and beats autoregressive models for the first time at this scale. We provide the code along with a blog post on the project page : https://oussamazekri.fr/gdds{https://oussamazekri.fr/gdds}.

Diffusion models have emerged as a formidable tool for training-free conditional generation.However, a key hurdle in inference-time guidance techniques is the need for compute-heavy backpropagation through the diffusion network for estimating the guidance direction. Moreover, these techniques often require handcrafted parameter tuning on a case-by-case basis. Although some recent works have introduced minimal compute methods for linear inverse problems, a generic lightweight guidance solution to both linear and non-linear guidance problems is still missing. To this end, we propose Dreamguider, a method that enables inference-time guidance without compute-heavy backpropagation through the diffusion network. The key idea is to regulate the gradient flow through a time-varying factor. Moreover, we propose an empirical guidance scale that works for a wide variety of tasks, hence removing the need for handcrafted parameter tuning. We further introduce an effective lightweight augmentation strategy that significantly boosts the performance during inference-time guidance. We present experiments using Dreamguider on multiple tasks across multiple datasets and models to show the effectiveness of the proposed modules. To facilitate further research, we will make the code public after the review process.

Diffusion-based generative models (DBGMs) perturb data to a target noise distribution and reverse this process to generate samples. The choice of noising process, or inference diffusion process, affects both likelihoods and sample quality. For example, extending the inference process with auxiliary variables leads to improved sample quality. While there are many such multivariate diffusions to explore, each new one requires significant model-specific analysis, hindering rapid prototyping and evaluation. In this work, we study Multivariate Diffusion Models (MDMs). For any number of auxiliary variables, we provide a recipe for maximizing a lower-bound on the MDMs likelihood without requiring any model-specific analysis. We then demonstrate how to parameterize the diffusion for a specified target noise distribution; these two points together enable optimizing the inference diffusion process. Optimizing the diffusion expands easy experimentation from just a few well-known processes to an automatic search over all linear diffusions. To demonstrate these ideas, we introduce two new specific diffusions as well as learn a diffusion process on the MNIST, CIFAR10, and ImageNet32 datasets. We show learned MDMs match or surpass bits-per-dims (BPDs) relative to fixed choices of diffusions for a given dataset and model architecture.

Bayesian models of cognition have gained considerable traction in computational neuroscience and psychiatry. Their scopes are now expected to expand rapidly to artificial intelligence, providing general inference frameworks to support embodied, adaptable, and energy-efficient autonomous agents. A central theory in this domain is predictive coding, which posits that learning and behaviour are driven by hierarchical probabilistic inferences about the causes of sensory inputs. Biological realism constrains these networks to rely on simple local computations in the form of precision-weighted predictions and prediction errors. This can make this framework highly efficient, but its implementation comes with unique challenges on the software development side. Embedding such models in standard neural network libraries often becomes limiting, as these libraries' compilation and differentiation backends can force a conceptual separation between optimization algorithms and the systems being optimized. This critically departs from other biological principles such as self-monitoring, self-organisation, cellular growth and functional plasticity. In this paper, we introduce pyhgf: a Python package backed by JAX and Rust for creating, manipulating and sampling dynamic networks for predictive coding. We improve over other frameworks by enclosing the network components as transparent, modular and malleable variables in the message-passing steps. The resulting graphs can implement arbitrary computational complexities as beliefs propagation. But the transparency of core variables can also translate into inference processes that leverage self-organisation principles, and express structure learning, meta-learning or causal discovery as the consequence of network structural adaptation to surprising inputs. The code, tutorials and documentation are hosted at: https://github.com/ilabcode/pyhgf.

Neural networks adapt very well to distributed and continuous representations, but struggle to generalize from small amounts of data. Symbolic systems commonly achieve data efficient generalization by exploiting modularity to benefit from local and discrete features of a representation. These features allow symbolic programs to be improved one module at a time and to experience combinatorial growth in the values they can successfully process. However, it is difficult to design a component that can be used to form symbolic abstractions and which is adequately overparametrized to learn arbitrary high-dimensional transformations. I present Graph-based Symbolically Synthesized Neural Networks (G-SSNNs), a class of neural modules that operate on representations modified with synthesized symbolic programs to include a fixed set of local and discrete features. I demonstrate that the choice of injected features within a G-SSNN module modulates the data efficiency and generalization of baseline neural models, creating predictable patterns of both heightened and curtailed generalization. By training G-SSNNs, we also derive information about desirable semantics of symbolic programs without manual engineering. This information is compact and amenable to abstraction, but can also be flexibly recontextualized for other high-dimensional settings. In future work, I will investigate data efficient generalization and the transferability of learned symbolic representations in more complex G-SSNN designs based on more complex classes of symbolic programs. Experimental code and data are available at https://github.com/shlomenu/symbolically_synthesized_networks .

Recent advances in mechanistic interpretability have revealed that large language models (LLMs) develop internal representations corresponding not only to concrete entities but also distinct, human-understandable abstract concepts and behaviour. Moreover, these hidden features can be directly manipulated to steer model behaviour. However, it remains an open question whether this phenomenon is unique to models trained on inherently structured data (ie. language, images) or if it is a general property of foundation models. In this work, we investigate the internal representations of a large physics-focused foundation model. Inspired by recent work identifying single directions in activation space for complex behaviours in LLMs, we extract activation vectors from the model during forward passes over simulation datasets for different physical regimes. We then compute "delta" representations between the two regimes. These delta tensors act as concept directions in activation space, encoding specific physical features. By injecting these concept directions back into the model during inference, we can steer its predictions, demonstrating causal control over physical behaviours, such as inducing or removing some particular physical feature from a simulation. These results suggest that scientific foundation models learn generalised representations of physical principles. They do not merely rely on superficial correlations and patterns in the simulations. Our findings open new avenues for understanding and controlling scientific foundation models and has implications for AI-enabled scientific discovery.

Conditional generative models typically demand large annotated training sets to achieve high-quality synthesis. As a result, there has been significant interest in designing models that perform plug-and-play generation, i.e., to use a predefined or pretrained model, which is not explicitly trained on the generative task, to guide the generative process (e.g., using language). However, such guidance is typically useful only towards synthesizing high-level semantics rather than editing fine-grained details as in image-to-image translation tasks. To this end, and capitalizing on the powerful fine-grained generative control offered by the recent diffusion-based generative models, we introduce Steered Diffusion, a generalized framework for photorealistic zero-shot conditional image generation using a diffusion model trained for unconditional generation. The key idea is to steer the image generation of the diffusion model at inference time via designing a loss using a pre-trained inverse model that characterizes the conditional task. This loss modulates the sampling trajectory of the diffusion process. Our framework allows for easy incorporation of multiple conditions during inference. We present experiments using steered diffusion on several tasks including inpainting, colorization, text-guided semantic editing, and image super-resolution. Our results demonstrate clear qualitative and quantitative improvements over state-of-the-art diffusion-based plug-and-play models while adding negligible additional computational cost.

Standard diffusion models involve an image transform -- adding Gaussian noise -- and an image restoration operator that inverts this degradation. We observe that the generative behavior of diffusion models is not strongly dependent on the choice of image degradation, and in fact an entire family of generative models can be constructed by varying this choice. Even when using completely deterministic degradations (e.g., blur, masking, and more), the training and test-time update rules that underlie diffusion models can be easily generalized to create generative models. The success of these fully deterministic models calls into question the community's understanding of diffusion models, which relies on noise in either gradient Langevin dynamics or variational inference, and paves the way for generalized diffusion models that invert arbitrary processes. Our code is available at https://github.com/arpitbansal297/Cold-Diffusion-Models

Few neural architectures lend themselves to provable learning with gradient based methods. One popular model is the single-index model, in which labels are produced by composing an unknown linear projection with a possibly unknown scalar link function. Learning this model with SGD is relatively well-understood, whereby the so-called information exponent of the link function governs a polynomial sample complexity rate. However, extending this analysis to deeper or more complicated architectures remains challenging. In this work, we consider single index learning in the setting of symmetric neural networks. Under analytic assumptions on the activation and maximum degree assumptions on the link function, we prove that gradient flow recovers the hidden planted direction, represented as a finitely supported vector in the feature space of power sum polynomials. We characterize a notion of information exponent adapted to our setting that controls the efficiency of learning.

Motivated by ethical and legal concerns, the scientific community is actively developing methods to limit the misuse of Text-to-Image diffusion models for reproducing copyrighted, violent, explicit, or personal information in the generated images. Simultaneously, researchers put these newly developed safety measures to the test by assuming the role of an adversary to find vulnerabilities and backdoors in them. We use compositional property of diffusion models, which allows to leverage multiple prompts in a single image generation. This property allows us to combine other concepts, that should not have been affected by the inhibition, to reconstruct the vector, responsible for target concept generation, even though the direct computation of this vector is no longer accessible. We provide theoretical and empirical evidence why the proposed attacks are possible and discuss the implications of these findings for safe model deployment. We argue that it is essential to consider all possible approaches to image generation with diffusion models that can be employed by an adversary. Our work opens up the discussion about the implications of concept arithmetics and compositional inference for safety mechanisms in diffusion models. Content Advisory: This paper contains discussions and model-generated content that may be considered offensive. Reader discretion is advised. Project page: https://cs-people.bu.edu/vpetsiuk/arc

We introduce a new family of physics-inspired generative models termed PFGM++ that unifies diffusion models and Poisson Flow Generative Models (PFGM). These models realize generative trajectories for N dimensional data by embedding paths in N{+}D dimensional space while still controlling the progression with a simple scalar norm of the D additional variables. The new models reduce to PFGM when D{=}1 and to diffusion models when D{to}infty. The flexibility of choosing D allows us to trade off robustness against rigidity as increasing D results in more concentrated coupling between the data and the additional variable norms. We dispense with the biased large batch field targets used in PFGM and instead provide an unbiased perturbation-based objective similar to diffusion models. To explore different choices of D, we provide a direct alignment method for transferring well-tuned hyperparameters from diffusion models (D{to} infty) to any finite D values. Our experiments show that models with finite D can be superior to previous state-of-the-art diffusion models on CIFAR-10/FFHQ 64{times}64 datasets, with FID scores of 1.91/2.43 when D{=}2048/128. In class-conditional setting, D{=}2048 yields current state-of-the-art FID of 1.74 on CIFAR-10. In addition, we demonstrate that models with smaller D exhibit improved robustness against modeling errors. Code is available at https://github.com/Newbeeer/pfgmpp

A class of generative models that unifies flow-based and diffusion-based methods is introduced. These models extend the framework proposed in Albergo & Vanden-Eijnden (2023), enabling the use of a broad class of continuous-time stochastic processes called `stochastic interpolants' to bridge any two arbitrary probability density functions exactly in finite time. These interpolants are built by combining data from the two prescribed densities with an additional latent variable that shapes the bridge in a flexible way. The time-dependent probability density function of the stochastic interpolant is shown to satisfy a first-order transport equation as well as a family of forward and backward Fokker-Planck equations with tunable diffusion coefficient. Upon consideration of the time evolution of an individual sample, this viewpoint immediately leads to both deterministic and stochastic generative models based on probability flow equations or stochastic differential equations with an adjustable level of noise. The drift coefficients entering these models are time-dependent velocity fields characterized as the unique minimizers of simple quadratic objective functions, one of which is a new objective for the score of the interpolant density. We show that minimization of these quadratic objectives leads to control of the likelihood for generative models built upon stochastic dynamics, while likelihood control for deterministic dynamics is more stringent. We also discuss connections with other methods such as score-based diffusion models, stochastic localization processes, probabilistic denoising techniques, and rectifying flows. In addition, we demonstrate that stochastic interpolants recover the Schr\"odinger bridge between the two target densities when explicitly optimizing over the interpolant. Finally, algorithmic aspects are discussed and the approach is illustrated on numerical examples.

This paper addresses the problem of formalizing and quantifying the concept of "intensional inheritance" between two concepts. We begin by conceiving the intensional inheritance of W from F as the amount of information the proposition "x is F " provides about the proposition "x is W. To flesh this out, we consider concepts F and W defined by sets of properties left{F_{1}, F_{2}, ldots, F_{n}right} and left{W_{1}, W_{2}, ldots, W_{m}right} with associated degrees left{d_{1}, d_{2}, ldots, d_{n}right} and left{e_{1}, e_{2}, ldots, e_{m}right}, respectively, where the properties may overlap. We then derive formulas for the intensional inheritance using both Shannon information theory and algorithmic information theory, incorporating interaction information among properties. We examine a special case where all properties are mutually exclusive and calculate the intensional inheritance in this case in both frameworks. We also derive expressions for P(W mid F) based on the mutual information formula. Finally we consider the relationship between intensional inheritance and conventional set-theoretic "extensional" inheritance, concluding that in our information-theoretic framework, extensional inheritance emerges as a special case of intensional inheritance.

We propose a new approach for generative modeling based on training a neural network to be idempotent. An idempotent operator is one that can be applied sequentially without changing the result beyond the initial application, namely f(f(z))=f(z). The proposed model f is trained to map a source distribution (e.g, Gaussian noise) to a target distribution (e.g. realistic images) using the following objectives: (1) Instances from the target distribution should map to themselves, namely f(x)=x. We define the target manifold as the set of all instances that f maps to themselves. (2) Instances that form the source distribution should map onto the defined target manifold. This is achieved by optimizing the idempotence term, f(f(z))=f(z) which encourages the range of f(z) to be on the target manifold. Under ideal assumptions such a process provably converges to the target distribution. This strategy results in a model capable of generating an output in one step, maintaining a consistent latent space, while also allowing sequential applications for refinement. Additionally, we find that by processing inputs from both target and source distributions, the model adeptly projects corrupted or modified data back to the target manifold. This work is a first step towards a ``global projector'' that enables projecting any input into a target data distribution.

Scientific discovery via symbolic regression is often viewed as statistically and computationally intractable because the hypothesis space of expressions grows combinatorially with depth. This paper revisits the statistical side through the lens of PAC learning, focusing on compositional function trees built from a finite vocabulary of smooth operators (e.g., {+,times,sin,exp} and affine maps). We prove that the relevant generalization quantity, Rademacher complexity, hence the excess risk, does not necessarily blow up exponentially with the number of distinct symbolic structures, but is controlled by (i) the depth d and (ii) the Lipschitz constants of the base operators along the composed computation graph. Concretely, under mild Lipschitz conditions on operators and bounded affine leaves, a finite-union bound over a vocabulary of size K=|H_{base}| together with Maurer-type vector contraction yields R_n(H_{comp}^{d}) leq (Kb2L)^{d-1}R_n(H_{comp}^{1}) with arity bound b; corresponding high-probability risk bounds scale as O(L^{d}/n) when K,b=O(1) and R_n(H_{comp}^{1})=O(n^{-1/2}). We complement the theory with a modular codebase that trains differentiable operator trees (not MLPs) on synthetic "physics-like" targets of controlled depth and shows that the empirical generalization gap correlates positively with the predicted complexity term (L^{d})/n.

Recent advances in scientific machine learning (SciML) have enabled neural operators (NOs) to serve as powerful surrogates for modeling the dynamic evolution of physical systems governed by partial differential equations (PDEs). While existing approaches focus primarily on learning simulations from the target PDE, they often overlook more fundamental physical principles underlying these equations. Inspired by how numerical solvers are compatible with simulations of different settings of PDEs, we propose a multiphysics training framework that jointly learns from both the original PDEs and their simplified basic forms. Our framework enhances data efficiency, reduces predictive errors, and improves out-of-distribution (OOD) generalization, particularly in scenarios involving shifts of physical parameters and synthetic-to-real transfer. Our method is architecture-agnostic and demonstrates consistent improvements in normalized root mean square error (nRMSE) across a wide range of 1D/2D/3D PDE problems. Through extensive experiments, we show that explicit incorporation of fundamental physics knowledge significantly strengthens the generalization ability of neural operators. We will release models and codes at https://sites.google.com/view/sciml-fundemental-pde.

Diffusion models (DMs) have achieved state-of-the-art results for image synthesis tasks as well as density estimation. Applied in the latent space of a powerful pretrained autoencoder (LDM), their immense computational requirements can be significantly reduced without sacrificing sampling quality. However, DMs and LDMs lack a semantically meaningful representation space as the diffusion process gradually destroys information in the latent variables. We introduce a framework for learning such representations with diffusion models (LRDM). To that end, a LDM is conditioned on the representation extracted from the clean image by a separate encoder. In particular, the DM and the representation encoder are trained jointly in order to learn rich representations specific to the generative denoising process. By introducing a tractable representation prior, we can efficiently sample from the representation distribution for unconditional image synthesis without training of any additional model. We demonstrate that i) competitive image generation results can be achieved with image-parameterized LDMs, ii) LRDMs are capable of learning semantically meaningful representations, allowing for faithful image reconstructions and semantic interpolations. Our implementation is available at https://github.com/jeremiastraub/diffusion.

Implicit Neural Spatial Representation (INSR) has emerged as an effective representation of spatially-dependent vector fields. This work explores solving time-dependent PDEs with INSR. Classical PDE solvers introduce both temporal and spatial discretizations. Common spatial discretizations include meshes and meshless point clouds, where each degree-of-freedom corresponds to a location in space. While these explicit spatial correspondences are intuitive to model and understand, these representations are not necessarily optimal for accuracy, memory usage, or adaptivity. Keeping the classical temporal discretization unchanged (e.g., explicit/implicit Euler), we explore INSR as an alternative spatial discretization, where spatial information is implicitly stored in the neural network weights. The network weights then evolve over time via time integration. Our approach does not require any training data generated by existing solvers because our approach is the solver itself. We validate our approach on various PDEs with examples involving large elastic deformations, turbulent fluids, and multi-scale phenomena. While slower to compute than traditional representations, our approach exhibits higher accuracy and lower memory consumption. Whereas classical solvers can dynamically adapt their spatial representation only by resorting to complex remeshing algorithms, our INSR approach is intrinsically adaptive. By tapping into the rich literature of classic time integrators, e.g., operator-splitting schemes, our method enables challenging simulations in contact mechanics and turbulent flows where previous neural-physics approaches struggle. Videos and codes are available on the project page: http://www.cs.columbia.edu/cg/INSR-PDE/

There is a growing concern that learned conditional generative models may output samples that are substantially similar to some copyrighted data C that was in their training set. We give a formal definition of near access-freeness (NAF) and prove bounds on the probability that a model satisfying this definition outputs a sample similar to C, even if C is included in its training set. Roughly speaking, a generative model p is $k-NAF if for every potentially copyrighted data C, the output of p diverges by at most k-bits from the output of a model q that did not access C at all$. We also give generative model learning algorithms, which efficiently modify the original generative model learning algorithm in a black box manner, that output generative models with strong bounds on the probability of sampling protected content. Furthermore, we provide promising experiments for both language (transformers) and image (diffusion) generative models, showing minimal degradation in output quality while ensuring strong protections against sampling protected content.

The Entropic Optimal Transport (EOT) problem and its dynamic counterpart, the Schrödinger bridge (SB) problem, play an important role in modern machine learning, linking generative modeling with optimal transport theory. While recent advances in discrete diffusion and flow models have sparked growing interest in applying SB methods to discrete domains, there is still no reliable way to evaluate how well these methods actually solve the underlying problem. We address this challenge by introducing a benchmark for SB on discrete spaces. Our construction yields pairs of probability distributions with analytically known SB solutions, enabling rigorous evaluation. As a byproduct of building this benchmark, we obtain two new SB algorithms, DLightSB and DLightSB-M, and additionally extend prior related work to construct the α-CSBM algorithm. We demonstrate the utility of our benchmark by evaluating both existing and new solvers in high-dimensional discrete settings. This work provides the first step toward proper evaluation of SB methods on discrete spaces, paving the way for more reproducible future studies.

We consider a family of convex quadratic programs in which the coefficients of the linear objective term and the righthand side of the constraints are affine functions of a parameter. It is well known that the solution of such a parametrized quadratic program is a piecewise affine function of the parameter. The number of (polyhedral) regions in the solution map can grow exponentially in problem size, but when the number of regions is moderate, a so-called explicit solver is practical. Such a solver computes the coefficients of the affine functions and the linear inequalities defining the polyhedral regions offline; to solve a problem instance online it simply evaluates this explicit solution map. Potential advantages of an explicit solver over a more general purpose iterative solver can include transparency, interpretability, reliability, and speed. In this paper we describe how code generation can be used to automatically generate an explicit solver from a high level description of a parametrized quadratic program. Our method has been implemented in the open-source software CVXPYgen, which is part of CVXPY, a domain specific language for general convex optimization.

Guided sampling is a vital approach for applying diffusion models in real-world tasks that embeds human-defined guidance during the sampling procedure. This paper considers a general setting where the guidance is defined by an (unnormalized) energy function. The main challenge for this setting is that the intermediate guidance during the diffusion sampling procedure, which is jointly defined by the sampling distribution and the energy function, is unknown and is hard to estimate. To address this challenge, we propose an exact formulation of the intermediate guidance as well as a novel training objective named contrastive energy prediction (CEP) to learn the exact guidance. Our method is guaranteed to converge to the exact guidance under unlimited model capacity and data samples, while previous methods can not. We demonstrate the effectiveness of our method by applying it to offline reinforcement learning (RL). Extensive experiments on D4RL benchmarks demonstrate that our method outperforms existing state-of-the-art algorithms. We also provide some examples of applying CEP for image synthesis to demonstrate the scalability of CEP on high-dimensional data.

We initiate the study of proper losses for evaluating generative models in the discrete setting. Unlike traditional proper losses, we treat both the generative model and the target distribution as black-boxes, only assuming ability to draw i.i.d. samples. We define a loss to be black-box proper if the generative distribution that minimizes expected loss is equal to the target distribution. Using techniques from statistical estimation theory, we give a general construction and characterization of black-box proper losses: they must take a polynomial form, and the number of draws from the model and target distribution must exceed the degree of the polynomial. The characterization rules out a loss whose expectation is the cross-entropy between the target distribution and the model. By extending the construction to arbitrary sampling schemes such as Poisson sampling, however, we show that one can construct such a loss.

We present a novel paradigm for ultra-low-bitrate image compression (ULB-IC) that exploits the ``temporal'' evolution in generative image compression. Specifically, we define an explicit intermediate state during decoding: a compact anchor frame, which preserves the scene geometry and semantic layout while discarding high-frequency details. We then reinterpret generative decoding as a virtual temporal transition from this anchor to the final reconstructed image. To model this progression, we leverage a pretrained video diffusion model (VDM) as a temporal prior: the anchor frame serves as the initial frame and the original image as the target frame, transforming the decoding process into a next-frame prediction task. In contrast to image diffusion-based ULB-IC models, our decoding proceeds from a visible, semantically faithful anchor, which improves both fidelity and realism for perceptual image compression. Extensive experiments demonstrate that our method achieves superior rate-distortion performance. On the CLIC2020 test set, our method achieves over 50% bitrate savings across LPIPS, DISTS, FID, and KID compared to DiffC, while also delivering a significant decoding speedup of up to times5. Code will be released at https://github.com/UnoC-727/NeFIC.

A desired closure property in Bayesian probability is that an updated posterior distribution be in the same class of distributions --- say Gaussians --- as the prior distribution. When the updating takes place via a statistical model, one calls the class of prior distributions the `conjugate priors' of the model. This paper gives (1) an abstract formulation of this notion of conjugate prior, using channels, in a graphical language, (2) a simple abstract proof that such conjugate priors yield Bayesian inversions, and (3) a logical description of conjugate priors that highlights the required closure of the priors under updating. The theory is illustrated with several standard examples, also covering multiple updating.

Masked discrete diffusion is a dominant paradigm for high-quality language modeling where tokens are iteratively corrupted to a mask state, yet its inference efficiency is bottlenecked by the lack of deterministic sampling tools. While diffusion duality enables deterministic distillation for uniform models, these approaches generally underperform masked models and rely on complex integral operators. Conversely, in the masked domain, prior methods typically assume the absence of deterministic trajectories, forcing a reliance on stochastic distillation. To bridge this gap, we establish explicit Masked Diffusion Duality, proving that the masked process arises as the projection of a continuous Gaussian process via a novel maximum-value index preservation mechanism. Furthermore, we introduce Masked Consistency Distillation (MCD), a principled framework that leverages this duality to analytically construct the deterministic coupled trajectories required for consistency distillation, bypassing numerical ODE solvers. This result strictly improves upon prior stochastic distillation methods, achieving a 16times inference speedup without compromising generation quality. Our findings not only provide a solid theoretical foundation connecting masked and continuous diffusion, but also unlock the full potential of consistency distillation for high-performance discrete generation. Our code is available at https://anonymous.4open.science/r/MCD-70FD.

We study the problem of attributing the prediction of a deep network to its input features, a problem previously studied by several other works. We identify two fundamental axioms---Sensitivity and Implementation Invariance that attribution methods ought to satisfy. We show that they are not satisfied by most known attribution methods, which we consider to be a fundamental weakness of those methods. We use the axioms to guide the design of a new attribution method called Integrated Gradients. Our method requires no modification to the original network and is extremely simple to implement; it just needs a few calls to the standard gradient operator. We apply this method to a couple of image models, a couple of text models and a chemistry model, demonstrating its ability to debug networks, to extract rules from a network, and to enable users to engage with models better.

We study the problem of training diffusion models to sample from a distribution with a given unnormalized density or energy function. We benchmark several diffusion-structured inference methods, including simulation-based variational approaches and off-policy methods (continuous generative flow networks). Our results shed light on the relative advantages of existing algorithms while bringing into question some claims from past work. We also propose a novel exploration strategy for off-policy methods, based on local search in the target space with the use of a replay buffer, and show that it improves the quality of samples on a variety of target distributions. Our code for the sampling methods and benchmarks studied is made public at https://github.com/GFNOrg/gfn-diffusion as a base for future work on diffusion models for amortized inference.

Neural fields have become widely used in various fields, from shape representation to neural rendering, and for solving partial differential equations (PDEs). With the advent of hybrid neural field representations like Instant NGP that leverage small MLPs and explicit representations, these models train quickly and can fit large scenes. Yet in many applications like rendering and simulation, hybrid neural fields can cause noticeable and unreasonable artifacts. This is because they do not yield accurate spatial derivatives needed for these downstream applications. In this work, we propose two ways to circumvent these challenges. Our first approach is a post hoc operator that uses local polynomial fitting to obtain more accurate derivatives from pre-trained hybrid neural fields. Additionally, we also propose a self-supervised fine-tuning approach that refines the hybrid neural field to yield accurate derivatives directly while preserving the initial signal. We show applications of our method to rendering, collision simulation, and solving PDEs. We observe that using our approach yields more accurate derivatives, reducing artifacts and leading to more accurate simulations in downstream applications.

This paper proposes a new type of generative model that is able to quickly learn a latent representation without an encoder. This is achieved using empirical Bayes to calculate the expectation of the posterior, which is implemented by initialising a latent vector with zeros, then using the gradient of the log-likelihood of the data with respect to this zero vector as new latent points. The approach has similar characteristics to autoencoders, but with a simpler architecture, and is demonstrated in a variational autoencoder equivalent that permits sampling. This also allows implicit representation networks to learn a space of implicit functions without requiring a hypernetwork, retaining their representation advantages across datasets. The experiments show that the proposed method converges faster, with significantly lower reconstruction error than autoencoders, while requiring half the parameters.

Deep Learning using the eponymous deep neural networks (DNNs) has become an attractive approach towards various data-based problems of theoretical physics in the past decade. There has been a clear trend to deeper architectures containing increasingly more powerful and involved layers. Contrarily, Taylor coefficients of DNNs still appear mainly in the light of interpretability studies, where they are computed at most to first order. However, especially in theoretical physics numerous problems benefit from accessing higher orders, as well. This gap motivates a general formulation of neural network (NN) Taylor expansions. Restricting our analysis to multilayer perceptrons (MLPs) and introducing quantities we refer to as propagators and vertices, both depending on the MLP's weights and biases, we establish a graph-theoretical approach. Similarly to Feynman rules in quantum field theories, we can systematically assign diagrams containing propagators and vertices to the corresponding partial derivative. Examining this approach for S-wave scattering lengths of shallow potentials, we observe NNs to adapt their derivatives mainly to the leading order of the target function's Taylor expansion. To circumvent this problem, we propose an iterative NN perturbation theory. During each iteration we eliminate the leading order, such that the next-to-leading order can be faithfully learned during the subsequent iteration. After performing two iterations, we find that the first- and second-order Born terms are correctly adapted during the respective iterations. Finally, we combine both results to find a proxy that acts as a machine-learned second-order Born approximation.

Modern continuous-time generative models typically induce V-shaped flows: each sample travels independently along a nearly straight trajectory from the prior to the data. Although effective, this independent movement overlooks the hierarchical structures that exist in real-world data. To address this, we introduce Y-shaped generative flows, a framework in which samples travel together along shared pathways before branching off to target-specific endpoints. Our formulation is theoretically justified, yet remains practical, requiring only minimal modifications to standard velocity-driven models. We implement this through a scalable, neural network-based training objective. Experiments on synthetic, image, and biological datasets demonstrate that our method recovers hierarchy-aware structures, improves distributional metrics over strong flow-based baselines, and reaches targets in fewer steps.