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Nov 13

Reconstruction of Geometric and Structural Aspects of Undeciphered Messages by Information-theoretic Methods

In previous work, we established sufficient conditions for recovering geometry and topology from non-random information, demonstrating reconstruction with the Arecibo message. Undeciphered historical records present a related problem: one-way communication without access to their makers' intentions or encoding conventions. Here we extend this framework to the Phaistos Disc, Andean khipu, Rongorongo, Indus inscriptions and the Voynich manuscript, using Egyptian layouts and Arecibo as controls. Algorithmic information dynamics (AID) guides structural perturbations, combining classical information measures, predictive coding, compression and algorithmic-probability-based estimates. Phaistos retains 0.714 bits of excess adjacent-sign mutual information after positional controls; its authentic segmentation lies within a broad information basin, and cross-face boundary prediction achieves AUCs of 0.76 and 0.86. Repetition explains its principal recurrence, while the tested spiral embeddings provide no evidence of additional cross-winding structure. Across several corpora, comparative transfer persists beyond exact shared local pairs. Khipu knot forms distinguish authentic attachments after controlling for degree, depth, fibre and twist (adjusted p=0.009); constrained assignment recovers 8.75\% of concealed parents against 7.87\% expected by chance. Row-alignment tests yield no comparable evidence after correction. Calibrated BDM recovers Arecibo's 23-column width (search-corrected p=0.005), while executable controls detect spatial dependence and eliminate it through interventions on the generator. These findings connect information-based structural reconstruction with interventional reasoning, distinguishing recoverable organisation from semantic decipherment.

  • 2 authors
·
Oct 4

On Code-Induced Reasoning in LLMs

Code data has been shown to enhance the reasoning capabilities of large language models (LLMs), but it remains unclear which aspects of code are most responsible. We investigate this question with a systematic, data-centric framework. We construct parallel instruction datasets in ten programming languages and apply controlled perturbations that selectively disrupt structural or semantic properties of code. We then finetune LLMs from five model families and eight scales on each variant and evaluate their performance on natural language, math, and code tasks. Across 3,331 experiments, our results show that LLMs are more vulnerable to structural perturbations than semantic ones, particularly on math and code tasks. Appropriate abstractions like pseudocode and flowcharts can be as effective as code, while encoding the same information with fewer tokens without adhering to original syntax can often retain or even improve performance. Remarkably, even corrupted code with misleading signals remains competitive when surface-level regularities persist. Finally, syntactic styles also shape task-specific gains with Python favoring natural language reasoning and lower-level languages such as Java and Rust favoring math. Through our systematic framework, we aim to provide insight into how different properties of code influence reasoning and inform the design of training data for enhancing LLM reasoning capabilities.

From Procedural Skills to Strategy Genes: Towards Experience-Driven Test-Time Evolution

This beta technical report asks how reusable experience should be represented so that it can function as effective test-time control and as a substrate for iterative evolution. We study this question in 4.590 controlled trials across 45 scientific code-solving scenarios. We find that documentation-oriented Skill packages provide unstable control: their useful signal is sparse, and expanding a compact experience object into a fuller documentation package often fails to help and can degrade the overall average. We further show that representation itself is a first-order factor. A compact Gene representation yields the strongest overall average, remains competitive under substantial structural perturbations, and outperforms matched-budget Skill fragments, while reattaching documentation-oriented material usually weakens rather than improves it. Beyond one-shot control, we show that Gene is also a better carrier for iterative experience accumulation: attached failure history is more effective in Gene than in Skill or freeform text, editable structure matters beyond content alone, and failure information is most useful when distilled into compact warnings rather than naively appended. On CritPt, gene-evolved systems improve over their paired base models from 9.1% to 18.57% and from 17.7% to 27.14%. These results suggest that the core problem in experience reuse is not how to supply more experience, but how to encode experience as a compact, control-oriented, evolution-ready object.

  • 3 authors
·
Sep 16

Reliable Representations Make A Stronger Defender: Unsupervised Structure Refinement for Robust GNN

Benefiting from the message passing mechanism, Graph Neural Networks (GNNs) have been successful on flourish tasks over graph data. However, recent studies have shown that attackers can catastrophically degrade the performance of GNNs by maliciously modifying the graph structure. A straightforward solution to remedy this issue is to model the edge weights by learning a metric function between pairwise representations of two end nodes, which attempts to assign low weights to adversarial edges. The existing methods use either raw features or representations learned by supervised GNNs to model the edge weights. However, both strategies are faced with some immediate problems: raw features cannot represent various properties of nodes (e.g., structure information), and representations learned by supervised GNN may suffer from the poor performance of the classifier on the poisoned graph. We need representations that carry both feature information and as mush correct structure information as possible and are insensitive to structural perturbations. To this end, we propose an unsupervised pipeline, named STABLE, to optimize the graph structure. Finally, we input the well-refined graph into a downstream classifier. For this part, we design an advanced GCN that significantly enhances the robustness of vanilla GCN without increasing the time complexity. Extensive experiments on four real-world graph benchmarks demonstrate that STABLE outperforms the state-of-the-art methods and successfully defends against various attacks.

  • 7 authors
·
Jun 30, 2022

SegCol Challenge: Semantic Segmentation for Tools and Fold Edges in Colonoscopy data

Improving the reliability and completeness of colonoscopic inspection is critical for reducing missed lesions and improving colorectal cancer prevention. Reliable scene understanding is essential for navigation, reconstruction, and assessment of inspection completeness. Anatomical structures such as mucosal folds provide stable geometric cues for endoscope localization, while surgical instruments introduce dynamic occlusions that complicate visual interpretation. However, existing gastrointestinal endoscopy datasets largely focus on disease detection or artifact segmentation, leaving a gap in precise annotations of structural landmarks and instruments. We introduce SegCol, a dataset and benchmark for semantic segmentation of colon fold edges and surgical instruments derived from the EndoMapper dataset. SegCol provides manually annotated pixel-level masks for three instrument classes and thin fold-edge structures across temporally consistent image sequences. It forms the basis of the SegCol Challenge, organized as part of the EndoVis Challenge at MICCAI 2024, evaluating both supervised segmentation and annotation-efficient active learning. We further study segmentation metrics, including Dice, ODS/OIS, AP, and CLDice, under structural perturbations and different object geometries, and analyze participating methods, architectural choices, and active learning strategies. Our findings show that metric behavior strongly depends on target structure, highlighting the need for carefully selected evaluation protocols in endoscopic segmentation. Details are available at https://www.synapse.org/Synapse:syn54124209/wiki/626563, and code at https://github.com/surgical-vision/segcol_challenge.

  • 10 authors
·
Dec 20, 2024

MAMath-Bench: Process-Aware and Robust Evaluation of Multimodal Multi-Agent Mathematical Reasoning

Mathematical reasoning is a fundamental capability for educational applications of Large Language Models (LLMs), where reliable problem solving requires not only correct answers but also coherent and verifiable reasoning processes. Multi-agent systems (MASs) have shown growing potential in this domain by leveraging collaboration and verification among multiple LLM agents. However, existing evaluations primarily focus on the correctness of final answers in text-only settings, offering limited insight into multimodal reasoning capabilities, the reliability of intermediate reasoning steps, and robustness against reasoning errors. To address these limitations, we introduce MAMath-Bench, a process-aware benchmark designed to evaluate the multimodal mathematical reasoning capabilities of MASs. MAMath-Bench comprises 1,003 problems spanning 11 mathematical categories, multiple difficulty levels, and several modalities, including text, images, and audio. It features fine-grained milestone annotations to evaluate systems across three dimensions: problem-solving correctness, reasoning-process reliability, and robustness to adversarial reasoning-chain perturbations. Our evaluation yields three key findings. First, multi-agent collaboration does not consistently improve final-answer accuracy over strong single LLMs. Second, collaboration can substantially enhance the coverage of intermediate reasoning, but such gains may come at the cost of increased reasoning redundancy. Third, current systems remain vulnerable to adversarial reasoning errors, particularly those involving subtle structural perturbations. The dataset is available at https://github.com/mira-ai-lab/AgentMath.

  • 9 authors
·
Oct 17

Misaligned Roles, Misplaced Images: Structural Input Perturbations Expose Multimodal Alignment Blind Spots

Multimodal Language Models (MMLMs) typically undergo post-training alignment to prevent harmful content generation. However, these alignment stages focus primarily on the assistant role, leaving the user role unaligned, and stick to a fixed input prompt structure of special tokens, leaving the model vulnerable when inputs deviate from these expectations. We introduce Role-Modality Attacks (RMA), a novel class of adversarial attacks that exploit role confusion between the user and assistant and alter the position of the image token to elicit harmful outputs. Unlike existing attacks that modify query content, RMAs manipulate the input structure without altering the query itself. We systematically evaluate these attacks across multiple Vision Language Models (VLMs) on eight distinct settings, showing that they can be composed to create stronger adversarial prompts, as also evidenced by their increased projection in the negative refusal direction in the residual stream, a property observed in prior successful attacks. Finally, for mitigation, we propose an adversarial training approach that makes the model robust against input prompt perturbations. By training the model on a range of harmful and benign prompts all perturbed with different RMA settings, it loses its sensitivity to Role Confusion and Modality Manipulation attacks and is trained to only pay attention to the content of the query in the input prompt structure, effectively reducing Attack Success Rate (ASR) while preserving the model's general utility.

  • 6 authors
·
Mar 31, 2025

Free Lunch in Medical Image Foundation Model Pre-training via Randomized Synthesis and Disentanglement

Medical image foundation models (MIFMs) have demonstrated remarkable potential for a wide range of clinical tasks, yet their development is constrained by the scarcity, heterogeneity, and high cost of large-scale annotated datasets. Here, we propose RaSD (Randomized Synthesis and Disentanglement), a scalable framework for pre-training MIFMs entirely on synthetic data. By modeling anatomical structures and appearance variations with randomized Gaussian distributions, RaSD exposes models to sufficient multi-scale structural and appearance perturbations, forcing them to rely on invariant and task-relevant anatomical cues rather than dataset-specific textures, thereby enabling robust and transferable representation learning. We pre-trained RaSD on 1.2 million 3D volumes and 9.6 million 2D images, and extensively evaluated the resulting models across 6 imaging modalities, 48 datasets, and 56 downstream tasks. Across all evaluated downstream tasks, RaSD consistently outperforms training-from-scratch models, achieves the best performance on 17 tasks, and remains comparable to models pre-trained on large real datasets in most others. These results demonstrate that the capacity of synthetic data alone to drive robust representation learning. Our findings establish a paradigm shift in medical AI, demonstrating that synthetic data can serve as a "free lunch" for scalable, privacy-preserving, and clinically generalizable foundation models.

  • 6 authors
·
Feb 11

Auditing Demonstration Curation Metrics: Action-Only Scorers Fail on the Structural Defects That Degrade Imitation Policies

Imitation-learning policies inherit the quality of the demonstrations they are trained on, and a growing set of curation metrics promise to score and filter low-quality demonstrations automatically. These metrics are each validated on different data with different protocols, so it is unclear which of them actually identify the demonstrations that harm a policy. We build a controlled testbed in which demonstration defects are injected with known type, and audit seven curation metrics along two axes: how well each separates defective from clean demonstrations, and whether training a behavior-cloning policy on each metric's curated subset improves task success. We study two defect regimes. Subtle perturbations (correlated action noise, tremor, truncation) are detectable by multivariate outlier scoring and, once removed, recover the full downstream gap. Structural errors, where the demonstration executes a wrong action at a key moment, are invisible to every action-only metric we test, and two of them are inverted: they score defective demonstrations as higher quality and, used for curation, tend to leave the policy at or below the uncurated baseline rather than above it. Only metrics that examine the state trajectory detect structural errors, and even the best of them recovers just a third of the downstream gap. High detection accuracy does not guarantee downstream improvement. We release the testbed and all curation implementations.

  • 1 authors
·
Jun 3

Robust Learnability of Sample-Compressible Distributions under Noisy or Adversarial Perturbations

Learning distribution families over R^d is a fundamental problem in unsupervised learning and statistics. A central question in this setting is whether a given family of distributions possesses sufficient structure to be (at least) information-theoretically learnable and, if so, to characterize its sample complexity. In 2018, Ashtiani et al. reframed sample compressibility, originally due to Littlestone and Warmuth (1986), as a structural property of distribution classes, proving that it guarantees PAC-learnability. This discovery subsequently enabled a series of recent advancements in deriving nearly tight sample complexity bounds for various high-dimensional open problems. It has been further conjectured that the converse also holds: every learnable class admits a tight sample compression scheme. In this work, we establish that sample compressible families remain learnable even from perturbed samples, subject to a set of necessary and sufficient conditions. We analyze two models of data perturbation: (i) an additive independent noise model, and (ii) an adversarial corruption model, where an adversary manipulates a limited subset of the samples unknown to the learner. Our results are general and rely on as minimal assumptions as possible. We develop a perturbation-quantization framework that interfaces naturally with the compression scheme and leads to sample complexity bounds that scale gracefully with the noise level and corruption budget. As concrete applications, we establish new sample complexity bounds for learning finite mixtures of high-dimensional uniform distributions under both noise and adversarial perturbations, as well as for learning Gaussian mixture models from adversarially corrupted samples, resolving two open problems in the literature.

  • 2 authors
·
Jun 6, 2025

TopoReformer: Mitigating Adversarial Attacks Using Topological Purification in OCR Models

Adversarially perturbed images of text can cause sophisticated OCR systems to produce misleading or incorrect transcriptions from seemingly invisible changes to humans. Some of these perturbations even survive physical capture, posing security risks to high-stakes applications such as document processing, license plate recognition, and automated compliance systems. Existing defenses, such as adversarial training, input preprocessing, or post-recognition correction, are often model-specific, computationally expensive, and affect performance on unperturbed inputs while remaining vulnerable to unseen or adaptive attacks. To address these challenges, TopoReformer is introduced, a model-agnostic reformation pipeline that mitigates adversarial perturbations while preserving the structural integrity of text images. Topology studies properties of shapes and spaces that remain unchanged under continuous deformations, focusing on global structures such as connectivity, holes, and loops rather than exact distance. Leveraging these topological features, TopoReformer employs a topological autoencoder to enforce manifold-level consistency in latent space and improve robustness without explicit gradient regularization. The proposed method is benchmarked on EMNIST, MNIST, against standard adversarial attacks (FGSM, PGD, Carlini-Wagner), adaptive attacks (EOT, BDPA), and an OCR-specific watermark attack (FAWA).

Explanation Graph Generation via Pre-trained Language Models: An Empirical Study with Contrastive Learning

Pre-trained sequence-to-sequence language models have led to widespread success in many natural language generation tasks. However, there has been relatively less work on analyzing their ability to generate structured outputs such as graphs. Unlike natural language, graphs have distinct structural and semantic properties in the context of a downstream NLP task, e.g., generating a graph that is connected and acyclic can be attributed to its structural constraints, while the semantics of a graph can refer to how meaningfully an edge represents the relation between two node concepts. In this work, we study pre-trained language models that generate explanation graphs in an end-to-end manner and analyze their ability to learn the structural constraints and semantics of such graphs. We first show that with limited supervision, pre-trained language models often generate graphs that either violate these constraints or are semantically incoherent. Since curating large amount of human-annotated graphs is expensive and tedious, we propose simple yet effective ways of graph perturbations via node and edge edit operations that lead to structurally and semantically positive and negative graphs. Next, we leverage these graphs in different contrastive learning models with Max-Margin and InfoNCE losses. Our methods lead to significant improvements in both structural and semantic accuracy of explanation graphs and also generalize to other similar graph generation tasks. Lastly, we show that human errors are the best negatives for contrastive learning and also that automatically generating more such human-like negative graphs can lead to further improvements. Our code and models are publicly available at https://github.com/swarnaHub/ExplagraphGen

  • 3 authors
·
Apr 10, 2022

Frequency Prior Guided Matching: A Data Augmentation Approach for Generalizable Semi-Supervised Polyp Segmentation

Automated polyp segmentation is essential for early diagnosis of colorectal cancer, yet developing robust models remains challenging due to limited annotated data and significant performance degradation under domain shift. Although semi-supervised learning (SSL) reduces annotation requirements, existing methods rely on generic augmentations that ignore polyp-specific structural properties, resulting in poor generalization to new imaging centers and devices. To address this, we introduce Frequency Prior Guided Matching (FPGM), a novel augmentation framework built on a key discovery: polyp edges exhibit a remarkably consistent frequency signature across diverse datasets. FPGM leverages this intrinsic regularity in a two-stage process. It first learns a domain-invariant frequency prior from the edge regions of labeled polyps. Then, it performs principled spectral perturbations on unlabeled images, aligning their amplitude spectra with this learned prior while preserving phase information to maintain structural integrity. This targeted alignment normalizes domain-specific textural variations, thereby compelling the model to learn the underlying, generalizable anatomical structure. Validated on six public datasets, FPGM establishes a new state-of-the-art against ten competing methods. It demonstrates exceptional zero-shot generalization capabilities, achieving over 10% absolute gain in Dice score in data-scarce scenarios. By significantly enhancing cross-domain robustness, FPGM presents a powerful solution for clinically deployable polyp segmentation under limited supervision.

  • 3 authors
·
Jul 30, 2025

Depth Jitter: Seeing through the Depth

Depth information is essential in computer vision, particularly in underwater imaging, robotics, and autonomous navigation. However, conventional augmentation techniques overlook depth aware transformations, limiting model robustness in real world depth variations. In this paper, we introduce Depth-Jitter, a novel depth-based augmentation technique that simulates natural depth variations to improve generalization. Our approach applies adaptive depth offsetting, guided by depth variance thresholds, to generate synthetic depth perturbations while preserving structural integrity. We evaluate Depth-Jitter on two benchmark datasets, FathomNet and UTDAC2020 demonstrating its impact on model stability under diverse depth conditions. Extensive experiments compare Depth-Jitter against traditional augmentation strategies such as ColorJitter, analyzing performance across varying learning rates, encoders, and loss functions. While Depth-Jitter does not always outperform conventional methods in absolute performance, it consistently enhances model stability and generalization in depth-sensitive environments. These findings highlight the potential of depth-aware augmentation for real-world applications and provide a foundation for further research into depth-based learning strategies. The proposed technique is publicly available to support advancements in depth-aware augmentation. The code is publicly available on https://github.com/mim-team/Depth-Jitter{github}.

UTLN Université de Toulon
·
Aug 7, 2025 2

Accelerating Benchmarking of Functional Connectivity Modeling via Structure-aware Core-set Selection

Benchmarking the hundreds of functional connectivity (FC) modeling methods on large-scale fMRI datasets is critical for reproducible neuroscience. However, the combinatorial explosion of model-data pairings makes exhaustive evaluation computationally prohibitive, preventing such assessments from becoming a routine pre-analysis step. To break this bottleneck, we reframe the challenge of FC benchmarking by selecting a small, representative core-set whose sole purpose is to preserve the relative performance ranking of FC operators. We formalize this as a ranking-preserving subset selection problem and propose Structure-aware Contrastive Learning for Core-set Selection (SCLCS), a self-supervised framework to select these core-sets. SCLCS first uses an adaptive Transformer to learn each sample's unique FC structure. It then introduces a novel Structural Perturbation Score (SPS) to quantify the stability of these learned structures during training, identifying samples that represent foundational connectivity archetypes. Finally, while SCLCS identifies stable samples via a top-k ranking, we further introduce a density-balanced sampling strategy as a necessary correction to promote diversity, ensuring the final core-set is both structurally robust and distributionally representative. On the large-scale REST-meta-MDD dataset, SCLCS preserves the ground-truth model ranking with just 10% of the data, outperforming state-of-the-art (SOTA) core-set selection methods by up to 23.2% in ranking consistency (nDCG@k). To our knowledge, this is the first work to formalize core-set selection for FC operator benchmarking, thereby making large-scale operators comparisons a feasible and integral part of computational neuroscience. Code is publicly available on https://github.com/lzhan94swu/SCLCS

  • 4 authors
·
Feb 5

DiagnosticIQ: A Benchmark for LLM-Based Industrial Maintenance Action Recommendation from Symbolic Rules

Monitoring complex industrial assets relies on engineer-authored symbolic rules that trigger based on sensor conditions and prompt technicians to perform corrective actions. The bottleneck is not detection but response: translating rules into maintenance steps requires asset-specific knowledge gained through years of practice. We investigate whether LLMs can serve as decision support for this rule-to-action step and introduce , a benchmark of 6{,}690 expert-validated multiple-choice questions from 118 rule-action pairs across 16 asset types. We contribute (i) a symbolic-to-MCQA pipeline normalizing rules to Disjunctive Normal Form with embedding-based distractor sampling, (ii) five variants probing distinct failure modes (Pro, Pert, Verbose, Aug, Rationale), and (iii) a benchmark of 29 LLMs and 4 embedding baselines. A human evaluation (9 practitioners, mean 45.0\%) confirms requires specialist knowledge beyond operational experience. Three findings stand out. The frontier has closed: the top three LLMs lie within one Macro point, with Bradley-Terry Elo placing claude-opus-4-6 30 points above the next model. Yet \,Pro exposes brittleness, with every model losing 13--60\% relative accuracy under distractor expansion. \,Aug exposes pattern-matching: under condition inversion, frontier models still select the original answer 49--63\% of the time. The deployment bottleneck is not capability but calibration: frontier models handle template-style fault detection but break under structural perturbation.

ibm IBM
·
May 8 2

Component Ablation for Efficient Hybrid Language Model Architectures: Performance, Resilience, and Compression Implications

Hybrid language models combine softmax attention with linear-time sequence mechanisms such as state-space or linear-attention layers, but the functional contribution of each component type remains insufficiently characterized. We study component-level ablation in two sub-1B hybrid language models, Qwen3.5-0.8B and Falcon-H1-0.5B, using likelihood-based evaluation, downstream benchmarks, layer-wise interventions, random controls, and representation-level diagnostics. Across the tested models, removing either attention or the alternative sequence-processing pathway substantially degrades performance, indicating that both component types contribute to model behavior. Likelihood metrics are especially sensitive to the linear-attention or state-space pathway, while downstream benchmark degradation depends on task and architecture. Layer-wise ablations show that component importance is position-dependent, with the strongest effects concentrated in early or mid-network components rather than uniformly across depth. Random-removal controls further show that hybrid architectures and same-family Transformer baselines degrade differently under structural perturbation. These results suggest that component ablation is a useful diagnostic for understanding hybrid language model architectures. The findings provide evidence relevant to efficient model design, compression, robustness analysis, and deployment decisions in architectures that combine attention with alternative sequence-processing mechanisms.

  • 3 authors
·
Jun 4

Neural Network Verification for Deep Joint Source-Channel Coding

Deep joint source-channel coding (DeepJSCC) transmits data end-to-end over wireless channels using a neural encoder-decoder, but reconstruction quality can degrade sharply under adversarial perturbations and channel disturbances; no method formally bounds this degradation for DeepJSCC. We present the first bound-propagation framework for verifying DeepJSCC's decoder, bounding worst-case reconstruction error over a given wireless channel's noise region. Current deep neural network (DNN) verifiers do not support three DeepJSCC decoder components: parametric rectified linear activations (PReLU), transposed convolutions, and Rayleigh fading. We extend state-of-the-art techniques for optimization of linear relaxation in DNN verification for PReLU, replace the transposed convolution with its restricted upsample-then-convolution form, and formulate Rayleigh fading as a structural perturbation prepended directly into the decoder, thereby reducing the dimensionality of the verification problem. We also instantiate Lipschitz-regularized global robustness training, denoted GloRo, improving global robustness and enabling tight certification of DeepJSCC models for the first time. On DeepJSCC model for image transmission, this global robustness training procedure combined with structural encoding lowers the median certified bound by up to 41% and certifies about ten times more safe cases (192 against 19) than GloRo with interval encoding at a 10-degree error in channel estimation. Over-the-air validation with an orthogonal frequency-division multiplexing (OFDM) implementation on software-defined radio devices confirm the certificate holds on real hardware, with a worst observed error on radio link at 0.082 against a certified bound of 0.128.

  • 4 authors
·
Oct 7

SNIC bifurcation and its Application to MEMS

This project focuses on a method to extract a frequency comb in mechanical means, for general interest and numerous practical applications in MEMS. The method of execution is the implementation of a beam that is exhibiting non-linear dynamics that is perturbed and analyzed for its transverse vibrations. The perturbation is an external harmonic driver with a chosen small amplitude and frequency (which is slightly detuned from the beam eigenfrequency), that when engaged with the unperturbed beam oscillations, causes it reach a state of "injection pulling" - an effect that occurs when one harmonic oscillator is coupled with a second one and causes it to oscillate in a frequency near its own. This causes the beam to reach SNIC bifurcation, rendering a frequency comb as desired. Theoretical analysis showed that the problem can be modelled using a non-linear equation of the beam, that translates to a form of the non-linear Duffing equation. While a solution to the dynamics function of the beam is hard to obtain in practice due to mathematical difficulties, a slow evolution model is suggested that is composed of functions of a amplitude and phase. Using several additional mathematical assumptions, the amplitude is seen to be related to the phase, while the phase equation solution is seen to be of the form of Adler's equation. These assumptions ultimately reduce the entire behaviour of the beam to a relatively simple solution to the Adler equation, which has a known analytical solution. Computerized numerical simulations are run on it to check the results and compare them to the theory and desired outcome. The results agreed with the theory and produce the expected frequency comb, showing the assumptions to be valid in extracting the comb.

  • 1 authors
·
Aug 24, 2025

PerturbDiff: Functional Diffusion for Single-Cell Perturbation Modeling

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).

  • 6 authors
·
Feb 22

Equal Path Cost, Unequal Output Effects: Understanding Perturbation Propagation in Diffusion Models

Diffusion models have achieved remarkable success in generative modeling, with their sampling procedures routinely modified to control generation and improve efficiency. These modifications introduce perturbations along the sampling trajectory, raising a central question: how do such perturbations affect generated output? To address this question, we develop a theoretical framework to investigate perturbation propagation, combining dynamical analysis of the sampling process with an information-theoretic characterization of output responses. Within this framework, we quantify perturbation strength using the Kullback--Leibler (KL) divergence between perturbed and reference trajectory distributions, termed as path cost, which is shown to bound, but do not determine, changes in the output distribution. Building on this analysis, we derive a response identity that connects the propagation and accumulation of local perturbations with the information captured by a selected feature mean, explaining why changes in the output distribution can remain undetected by its first-order response. We test our theoretical analysis through controlled interventions at equal path cost in pretrained diffusion models, revealing distinct patterns of output sensitivity across sampling stages and spatial frequencies. To assess whether our framework can diagnose perturbations arising from practical approximations, we apply it to cache-based acceleration and show that our propagation analysis reliably identifies sampling intervals where caching causes larger image errors.

  • 4 authors
·
Oct 7

Synergy-Aware Residual Flow Matching for Single-Cell Perturbation Prediction

Predicting single-cell responses to genetic and chemical perturbations is important for understanding regulatory mechanisms and prioritizing therapeutic interventions. Existing methods have made progress by modeling perturbation-conditioned expression shifts with neural networks, graph priors, foundation-model representations, or distributional generative models. However, combinatorial perturbation prediction remains challenging because much of the response can be explained by additive single-perturbation effects, while the biologically informative signal often lies in a smaller non-additive residual induced by perturbation interactions. Directly generating the full post-perturbation expression profile may therefore allocate substantial capacity to the dominant additive component and underemphasize synergy-specific structure. To address this issue, we propose SynGeneFlow, a synergy-aware flow matching framework that anchors the source distribution at an additive prior and learns a residual flow toward the true perturbed state. SynGeneFlow further incorporates perturbation-conditioned gene interaction modeling, where a static gene-gene mask provides biological structure and a perturbation-dependent deformation bias dynamically modulates gene-gene coupling. To preserve population-level response structure, we align both endpoint distributions and biological residual distributions with MMD-based regularization. We evaluate SynGeneFlow on genetic and drug perturbation benchmarks under observed-single, held-out, and cross-modality settings. The results demonstrate that residualizing flow matching around additive perturbation effects provides a biologically grounded and robust framework for single-cell perturbation response prediction.

  • 2 authors
·
Oct 17

DRIFT: Disentangled Responsive-Invariant Flow Transport for Single-Cell Perturbation Prediction

Predicting cellular responses to perturbations is a central problem in cellular biology, with broad applications in systems biology and drug discovery. This task is challenging because cellular responses can be complex and cell-state dependent, intrinsic cell-to-cell variability can be confounded with perturbation effects, and destructive single-cell RNA sequencing precludes paired measurements of the same cell before and after treatment. Flow matching transports control cells to perturbed states flexibly, but acting on the full cell state can confound perturbation effects with pre-existing cell-to-cell variability. Disentangled approaches separate responsive from invariant components, but model perturbations through prescribed mechanisms, such as latent shifts or graph edits, limiting their flexibility. We address both limitations in a unified framework. A variational encoder disentangles each cell into an invariant block, capturing state unaffected by the perturbation, and a responsive block, capturing state it changes, through conditional priors and an information-theoretic invariance constraint. Conditional flow matching transports only the responsive block, conditioned on the perturbation and invariant state, yielding a flexible, data-driven model of perturbation effects without confounding pre-existing variability. Across several benchmarks, our method outperforms the strongest published method in settings involving combinatorial and unseen perturbation prediction.

  • 3 authors
·
Sep 27

A Cumulative Framework for Solid Deformation

A cumulative variational framework for solid deformation is proposed. Its central organizing principle is the recursive combination of three structural components of one material body: a compatible Cosserat component, a distributed-incompatibility component, and a defect-source component. At any prescribed external condition these components constitute a combined material state. They are governed under common physical boundary and initial conditions and are coupled through one cumulative energy and the associated field equations. They are not separate boundary-value problems and need not appear in a prescribed temporal sequence. The cumulative character of the framework concerns the response of the combined state to variation of externally prescribed conditions. For the special case of an initially perfect body, loss of stability may produce successive branches with defect and then source participation. Such a sequence is a bifurcation property of the selected initial state and constitutive energy, rather than a defining hierarchy of the framework. A one-dimensional specialization illustrates structural bifurcation, residual deformation and residual stress produced by retained structure, dependence on the initial combined state, directional memory under reverse loading, parametric cumulative hysteresis, and changes of observable tangent stiffness associated with structural stabilization. A spatial extension introduces defect and source gradient terms and yields a size-dependent structural stability operator. For the stable quartic energy considered, the gradient terms regularize nonuniform perturbations but do not by themselves generate a finite-wavelength localization instability on an already stable three-component branch. The examples thereby distinguish consequences of the cumulative structure and energy from phenomena requiring additional constitutive evolution laws.

  • 1 authors
·
Sep 16

Explanation of Dynamic Physical Field Predictions using WassersteinGrad: Application to Autoregressive Weather Forecasting

As the demand to integrate Artificial Intelligence into high-stakes environments continues to grow, explaining the reasoning behind neural-network predictions has shifted from a theoretical curiosity to a strict operational requirement. Our work is motivated by the explanations of autoregressive neural predictions on dynamic physical fields, as in weather forecasting. Gradient-based feature attribution methods are widely used to explain the predictions on such data, in particular due to their scalability to high-dimensional inputs. It is also interesting to remark that gradient-based techniques such as SmoothGrad are now standard on images to robustify the explanations using pointwise averages of the attribution maps obtained from several noised inputs. Our goal is to efficiently adapt this aggregation strategy to dynamic physical fields. To do so, our first contribution is to identify a fundamental failure mode when averaging perturbed attribution maps on dynamic physical fields: stochastic input perturbations do not induce stationary amplitude noise in attribution maps, but instead cause a geometric displacement of the attributions. Consequently, pointwise averaging blurs these spatially misaligned features. To tackle this issue, we introduce WassersteinGrad, which extracts a geometric consensus of perturbed attribution maps by computing their entropic Wasserstein barycenter. The results, obtained on regional weather data and a meteorologist-validated neural model, demonstrate promising explainability properties of WassersteinGrad over gradient-based baselines across both single-step and autoregressive forecasting settings.

  • 4 authors
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Apr 23

STRAND: Sequence-Conditioned Transport for Single-Cell Perturbations

Predicting how genetic perturbations change cellular state is a core problem for building controllable models of gene regulation. Perturbations targeting the same gene can produce different transcriptional responses depending on their genomic locus, including different transcription start sites and regulatory elements. Gene-level perturbation models collapse these distinct interventions into the same representation. We introduce STRAND, a generative model that predicts single-cell transcriptional responses by conditioning on regulatory DNA sequence. STRAND represents a perturbation by encoding the sequence at its genomic locus and uses this representation to parameterize a conditional transport process from control to perturbed cell states. Representing perturbations by sequence, rather than by a fixed set of gene identifiers, supports zero-shot inference at loci not seen during training and expands inference-time genomic coverage from ~1.5% for gene-level single-cell foundation models to ~95% of the genome. We evaluate STRAND on CRISPR perturbation datasets in K562, Jurkat, and RPE1 cells. STRAND improves discrimination scores by up to 33% in low-sample regimes, achieves the best average rank on unseen gene perturbation benchmarks, and improves transfer to novel cell lines by up to 0.14 in Pearson correlation. Ablations isolate the gains to sequence conditioning and transport, and case studies show that STRAND resolves functionally alternative transcription start sites missed by gene-level models.

  • 8 authors
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Feb 9

A Comprehensive Perturbative Formalism for Phase Mixing in Perturbed Disks. II. Phase Spirals in an Inhomogeneous Disk Galaxy with a Non-responsive Dark Matter Halo

We develop a linear perturbative formalism to compute the response of an inhomogeneous stellar disk embedded in a non-responsive dark matter halo to perturbations like bars, spiral arms and satellite galaxy encounters. Without self-gravity to reinforce it, the response of a Fourier mode phase mixes away due to an intrinsic spread in the vertical (Omega_z), radial (Omega_r) and azimuthal (Omega_phi) frequencies, giving rise to local phase-space spirals. Collisional diffusion due to scattering of stars by structures like giant molecular clouds causes super-exponential damping of the phase-spiral amplitude. The z-v_z phase-spiral is 1-armed (2-armed) for vertically anti-symmetric (symmetric) bending (breathing) modes. Only transient perturbations with timescales (tau_{P}) comparable to the vertical oscillation period (tau_z sim 1/Omega_z) trigger z-v_z phase-spirals. Each (n,l,m) mode of the response to impulsive (tau_{P}<tau=1/(nOmega_z+lOmega_r+mOmega_phi)) perturbations is power law (sim tau_{P}/tau) suppressed, but that to adiabatic (tau_{P}>tau) perturbations is exponentially weak (sim left[-left(tau_{mathrm{P}/tauright)^alpharight]}) except resonant (tauto infty) modes. Slower (tau_{P}>tau_z) perturbations, e.g., distant encounters with satellite galaxies, induce stronger bending modes. If the Gaia phase-spiral was triggered by a satellite, Sagittarius is the leading contender as it dominates the Solar neighborhood response of the Milky Way disk to satellite encounters. However, survival against collisional damping necessitates that the impact occurred within sim 0.6-0.7 Gyr ago. We discuss how the detailed galactic potential dictates the phase-spiral shape: phase mixing occurs slower and phase-spirals are less wound in the outer disk and in presence of an ambient halo.

  • 3 authors
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Feb 28, 2023

scDFM: Distributional Flow Matching Model for Robust Single-Cell Perturbation Prediction

A central goal in systems biology and drug discovery is to predict the transcriptional response of cells to perturbations. This task is challenging due to the noisy and sparse nature of single-cell measurements, as well as the fact that perturbations often induce population-level shifts rather than changes in individual cells. Existing deep learning methods typically assume cell-level correspondences, limiting their ability to capture such global effects. We present scDFM, a generative framework based on conditional flow matching that models the full distribution of perturbed cells conditioned on control states. By incorporating a maximum mean discrepancy (MMD) objective, our method aligns perturbed and control populations beyond cell-level correspondences. To further improve robustness to sparsity and noise, we introduce the Perturbation-Aware Differential Transformer (PAD-Transformer), a backbone architecture that leverages gene interaction graphs and differential attention to capture context-specific expression changes. Across multiple genetic and drug perturbation benchmarks, scDFM consistently outperforms prior methods, demonstrating strong generalization in both unseen and combinatorial settings. In the combinatorial setting, it reduces mean squared error by 19.6% relative to the strongest baseline. These results highlight the importance of distribution-level generative modeling for robust in silico perturbation prediction. The code is available at https://github.com/AI4Science-WestlakeU/scDFM

  • 4 authors
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Feb 5

Perturbation Analysis of Neural Collapse

Training deep neural networks for classification often includes minimizing the training loss beyond the zero training error point. In this phase of training, a "neural collapse" behavior has been observed: the variability of features (outputs of the penultimate layer) of within-class samples decreases and the mean features of different classes approach a certain tight frame structure. Recent works analyze this behavior via idealized unconstrained features models where all the minimizers exhibit exact collapse. However, with practical networks and datasets, the features typically do not reach exact collapse, e.g., because deep layers cannot arbitrarily modify intermediate features that are far from being collapsed. In this paper, we propose a richer model that can capture this phenomenon by forcing the features to stay in the vicinity of a predefined features matrix (e.g., intermediate features). We explore the model in the small vicinity case via perturbation analysis and establish results that cannot be obtained by the previously studied models. For example, we prove reduction in the within-class variability of the optimized features compared to the predefined input features (via analyzing gradient flow on the "central-path" with minimal assumptions), analyze the minimizers in the near-collapse regime, and provide insights on the effect of regularization hyperparameters on the closeness to collapse. We support our theory with experiments in practical deep learning settings.

  • 3 authors
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Oct 29, 2022

RipplePLM: Structural and Property Decoupling for Protein Mutation Effect Generation

Protein mutation effect generation asks a model to describe the functional consequence of a point mutation in natural language. Existing protein-to-text systems typically encode mutation information into undifferentiated representations, overlooking the organization of mutation-induced evidence across structural and biochemical factors. We propose RipplePLM, a mutation-aware generation framework centered on Direct-Distal Cross-Attention (DDCA). By constructing a residue-level Mutation Perturbation Field from pre-trained protein language models, DDCA leverages predicted contact maps to organize mutation representations into two pathways: the mutation site's immediate contact neighborhood and its multi-hop distal context. To complement this structural decomposition, we further introduce the Property Latent Chain (PLChain), which injects expert-guided supervision of biochemical property changes (e.g., thermostability and optimal pH) into the LLM hidden-state pathway through latent property tokens. On MutaDescribe, RipplePLM improves over mutation-specific baselines on temporal and structural splits; under a matched-backbone comparison, average structural-split ROUGE-L increases from 22.23 to 35.65. Expert evaluation further shows a higher proportion of biologically accurate or relevant descriptions than the mutation-specific baseline. Additional ablations, representation diagnostics, and low-N fitness regression experiments further support the effectiveness of the learned mutation-aware representations. Code: https://github.com/Lyu6PosHao/RipplePLM.

  • 5 authors
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Oct 2

Control-Anchored Residual Flow Matching Conditioned on Gene Geometry for Virtual Cell Perturbation Modeling

A central task in virtual cell modeling is predicting single-cell transcriptional responses to unseen genetic perturbations and drug combinations, and biological networks provide valuable priors on gene relationships. Existing graph-based models commonly use the same network to structure gene representations and mediate intergene interactions, thereby implicitly treating stable associations as perturbation-response pathways. Gene Ontology and control-derived coexpression networks encode relatively stable relationships rather than intervention-specific response directions or magnitudes. We therefore propose GeneGeoFlow, which conditions a control-anchored residual flow on gene-wise geometry derived from biological networks to learn intervention-specific transcriptional responses. GeneGeoFlow derives multi-scale spectral coordinates from Gene Ontology and control-derived coexpression networks. A perturbation-conditioned, gene-wise gating module selects relevant structural scales and network sources, yielding intervention-specific gene geometry. The resulting geometry conditions a control-anchored residual flow without explicitly propagating target-derived signals along the graph. Condition-wise optimal transport couples unpaired control and perturbed populations for training, while a Delta-correlation objective aligns the predicted and observed condition-level expression-shift directions. GeneGeoFlow achieves Pearson Delta scores of 0.8979 on the Norman additive benchmark and 0.9088 on five held-out drug combinations in the fixed ComboSciPlex test split. These results support perturbation-conditioned gene geometry as an effective structural prior for intervention-specific response prediction, without conflating stable gene relationships with response propagation.

  • 13 authors
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Aug 6

Perturbation Ontology based Graph Attention Networks

In recent years, graph representation learning has undergone a paradigm shift, driven by the emergence and proliferation of graph neural networks (GNNs) and their heterogeneous counterparts. Heterogeneous GNNs have shown remarkable success in extracting low-dimensional embeddings from complex graphs that encompass diverse entity types and relationships. While meta-path-based techniques have long been recognized for their ability to capture semantic affinities among nodes, their dependence on manual specification poses a significant limitation. In contrast, matrix-focused methods accelerate processing by utilizing structural cues but often overlook contextual richness. In this paper, we challenge the current paradigm by introducing ontology as a fundamental semantic primitive within complex graphs. Our goal is to integrate the strengths of both matrix-centric and meta-path-based approaches into a unified framework. We propose perturbation Ontology-based Graph Attention Networks (POGAT), a novel methodology that combines ontology subgraphs with an advanced self-supervised learning paradigm to achieve a deep contextual understanding. The core innovation of POGAT lies in our enhanced homogeneous perturbing scheme designed to generate rigorous negative samples, encouraging the model to explore minimal contextual features more thoroughly. Through extensive empirical evaluations, we demonstrate that POGAT significantly outperforms state-of-the-art baselines, achieving a groundbreaking improvement of up to 10.78\% in F1-score for the critical task of link prediction and 12.01\% in Micro-F1 for the critical task of node classification.

  • 6 authors
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Nov 27, 2024

SARATR-X-v2: Scale-Aware Structural Pre-Training for SAR Foundation Models

Masked image modeling has become a dominant paradigm for SAR pre-training, yet the design of the reconstruction target remains fundamentally unsettled. This article argues that a SAR pre-training target should satisfy two conditions to produce transferable representations: (i) physics-grounded stability, i.e., approximate invariance of the target operator to multiplicative speckle inherent in coherent imaging; and (ii) semantic scale compatibility, i.e., coverage of the heterogeneous spatial scales that downstream tasks demand. These two conditions are individually achievable but jointly difficult: physics-grounded stability favors fixed operators, while semantic scale compatibility favors data-driven composition. To this end, SARATR-X-v2 reconciles both within a single design. The target is constructed through fixed structural extractors spanning six receptive fields, from blind-spot local aggregation to directional log-ratio region contrast, and fused via learnable weights into one unified supervision signal for masked reconstruction. On twelve SAR benchmarks across classification, detection, and segmentation, SARATR-X-v2 achieves state-of-the-art transfer performance. Under synthetic speckle variation, the proposed target reduces perturbation drift in the learned supervision by nearly two orders of magnitude relative to pixel-space supervision. Taken together, these results support physics-grounded stability and semantic scale compatibility as a principled framework for pre-training target design under coherent imaging, and suggest that effective SAR pre-training is not about reconstructing more signal, but about reconstructing the right structural target.

  • 10 authors
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Sep 15

The Butterfly Effect in LLM Social Simulations: From Architecture Sensitivity to Robustness Audits

A butterfly effect occurs when a local perturbation propagates through a system and produces divergence in its collective outcome. In LLM social simulations, this creates a particular challenge for scientific inference: sensitivity to implementation choices can enter agent interactions and alter the collective outcomes on which scientific claims are based. We study this problem through a repeated Prisoner's Dilemma and a social-media echo chamber, spanning representation- and design-level perturbations across four LLM families. We find that controlled perturbations can substantially alter collective outcomes, with sensitivity varying across both perturbations and models. In the Prisoner's Dilemma, changing only the representation of a matched persona shifts two-agent cooperation by 75.2 percentage points for GPT-5.2, while game framing and memory representation produce smaller or less consistent effects. Multi-agent interaction further reshapes representation sensitivity, producing amplification or attenuation depending on the model and perturbation. In the echo-chamber simulation, persona representation changes interaction targeting and is accompanied by divergence in collective interaction structure, extending representation sensitivity from agent behavior to network-level outcomes. These results show that robustness cannot be inferred from a single simulation configuration and that local sensitivity can change as it propagates through interaction. We introduce TRAILS (Taxonomy for Robustness Audits In LLM Simulations) and the Social Simulation Audit Card as a framework for systematically auditing these dependencies and calibrating the scope of scientific claims to the robustness evidence that supports them.

  • 4 authors
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Oct 19

Excitation of non-modal perturbations in hypersonic boundary layers by free stream forcing. Part III: effects of wall temperature and nose bluntness

This paper constitutes Part III of a series investigating the excitation of non-modal perturbations in hypersonic blunt-nose boundary layers. Based on the numerical shock-fitting harmonic linearised Navier-Stokes (SF-HLNS) approach presented in Part I (Zhao & Dong, J. Fluid Mech. 2025, vol. 1013: A44) and the asymptotic analysis developed in Part II (Dong et al., J. Fluid Mech., under review), the present work focuses specifically on the influence of nose bluntness (Reynolds number R) and wall temperature T_w on receptivity efficiency through seven detailed case studies. Analysed via the three-step asymptotic model, the downstream perturbation amplitude is governed by two distinct factors: the stagnation vorticity perturbation, determined through shock-perturbation interaction and the slow-down convection mechanism, and the parabolic evolution of non-modal perturbations driven by the lift-up mechanism. Increasing R strongly amplifies the stagnation vorticity response, with only mild enhancement of the lift-up effect. In contrast, decreasing T_w strengthens the stagnation vorticity perturbation, but slightly weakens the lift-up effect; the net result is an overall intensification of the downstream perturbation amplitude with decreasing T_w. Furthermore, explicit scaling laws for receptivity efficiency with respect to R and T_w are established. This study completes the theoretical foundation for non-modal receptivity in hypersonic blunt boundary layers, and serves as a key step toward a physics-based transition prediction framework.

  • 4 authors
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Oct 2

PerturbBridge: Direct Phenotypic Supervision for Cellular Perturbation Generation

Virtual cell models should capture phenotypes induced by specific perturbations. However, image-based models are typically trained and evaluated to match real-image distributions, which alone does not explicitly prioritize perturbation-specific biological responses. Recent approaches add biological signals through reinforcement-learning post-training or inference-time steering, raising a central question: where should biological response information enter the generative pipeline? We introduce PerturbBridge, a stochastic data-to-data bridge model that directly supervises perturbation-specific phenotypes in predicted perturbed images during training. PerturbBridge jointly optimizes bridge regression and differentiable biological response losses, with biological gradients passing through a frozen image encoder. We further introduce perturbation-response evaluations based on downstream classification and retrieval. Across three microscopy benchmarks for perturbation profiling and subcellular imaging, PerturbBridge surpasses CellFlux in biological fidelity, image quality, and sampling efficiency. On BBBC021, mechanism-of-action classification improves by 5.66 and 7.5 percentage points with morphological and learned visual features, respectively. On JUMP and AllenCell, retrieval Hit@10 and Hit@1 improve by 1.77 and 7.15 percentage points, respectively. On BBBC021 and JUMP, PerturbBridge achieves lower FID with 80% fewer model evaluations than CellFlux. Overall, these results show that directly supervising perturbation responses during training improves phenotypic fidelity while enabling efficient cellular image generation. Code is available at https://github.com/yyc1215lll-creator/PerturbBridge.

  • 6 authors
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Oct 11

Learning Perturbation-Specific Representations through Conditional Energy Prior for Cellular Response Prediction

AI-based cellular perturbation prediction is essential to accelerate drug discovery and therapeutic identification. However, perturbation-specific signals are generally obscured by cellular complexity, making it difficult for existing methods to correctly capture perturbation effects. To address this problem, we propose PerturbEnergy, which introduces a conditional energy-based prior over perturbation representations. It assigns lower energy (higher probability) to representations compatible with the given perturbation and higher energy to others, thereby explicitly tilting the latent space toward perturbation-preferred regions. Besides, PerturbEnergy can be integrated into autoencoder architectures as we find its Evidence Lower Bound (ELBO) is equivalent to the ELBO of the complete autoencoder. We further prove that optimizing PerturbEnergy increases the lower bound on the conditional mutual information between representation and perturbation. Extensive experiments on four benchmark datasets demonstrate the effectiveness of our PerturbEnergy: it improves perturbation recognition especially in latent space with improvement of up to 83.2\%; It also achieves state-of-the-art performance for predicting top-50/100/200 differentially expressed gene(DEG) response and remaining competitive on highly variable gene(HVG) prediction. The code is provided: https://github.com/BlueWhaleLab/PerturbEnergy

  • 2 authors
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Oct 12

Hierarchical Melnikov Realization: Logarithmic Factor Improvement to Hilbert Number Lower Bounds

The second part of Hilbert's 16th problem is one of the most fundamental open problems in the qualitative theory of ordinary differential equations and dynamical systems. A central unresolved question is whether the Hilbert number H(d) is finite for arbitrary polynomial degree d. (A very recent manuscript from OpenAI asserts the finiteness of H(d); see the remark at the end of this paper.) In the absence of a general upper bound theory, most existing work constructs explicit perturbed polynomial systems to obtain improved lower bounds for H(d), while rigorous upper bound estimates remain largely unavailable. This paper focuses on improving the quantitative lower bound for polynomial systems through a systematic Hierarchical Melnikov Realization framework. We construct perturbed dynamics based on an anisotropic Chebyshev Hamiltonian, where hierarchically selected perturbation coefficients generate simple zeros of the first-order Melnikov function simultaneously across multiple disjoint period annuli. Two distinct 3-adic filtrations supply the necessary logarithmic correction factors, and a Borel--Gauss analysis establishes the required local rank condition under sufficiently strong anisotropy. As the main result of this work, we prove that H(d)=Ωbigl(d^2ln^2 dbigr), which improves the previously known lower bound by a factor of ln d. The full construction of limit cycles and the resulting dynamical bounds are formally certified using Lean 4 formal verification.

  • 2 authors
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Oct 7

Integrating Large Language Models for Automated Structural Analysis

Automated analysis for engineering structures offers considerable potential for boosting efficiency by minimizing repetitive tasks. Although AI-driven methods are increasingly common, no systematic framework yet leverages Large Language Models (LLMs) for automatic structural analysis. To address this gap, we propose a novel framework that integrates LLMs with structural analysis software. LLMs serve as the core engine: they parse structural descriptions from text and translate them into executable Python scripts. Moreover, the framework integrates the generative capabilities of LLMs with code-based finite element (FE) tools like OpenSeesPy. It employs domain-specific prompt design and in-context learning strategies to enhance the LLM's problem-solving capabilities and generative stability, enabling fully automated structural analysis from descriptive text to model outputs. In our experiments, we introduce a well-curated small-scale benchmark dataset of 20 structural analysis word problems (SAWPs) with ground-truth solutions and evaluate the performance of different LLMs within our framework in solving these SAWPs. The role of system instructions, crafted by structural engineers, is also investigated to understand their impact on LLM-driven structural analysis. Additionally, the generative stability of our framework is examined. Through multiple validation experiments on the benchmark, our results demonstrate that the proposed framework can substantially increase the level of automation in solving SAWPs compared to traditional methods. Quantitatively, the framework, built on GPT-4o, achieved 100% accuracy, surpassing GPT-4 (85%), Gemini 1.5 Pro (80%), and Llama-3.3 (30%) on the test examples. Furthermore, integrating domain-specific instructions enhanced performance by 30% on problems with asymmetrical structural configurations.

  • 3 authors
·
Apr 13, 2025

Weather Jiu-Jitsu: Exploring the Feasibility of Control Paradigms in Weather Foundation Models

Weather Jiu-Jitsu is a control paradigm for extreme climatological events, inspired by chaos theory. As a proposition, small, precise, targeted, and cost-inexpensive perturbations can redirect trajectories of a large dynamical system. This strategy has been demonstrated analytically in the Lorenz-63 system, where a naturally chaotic trajectory switching between two attractors can be confined to a single attractor, indefinitely, via arbitrarily small perturbations. This paper examines the feasibility of Microsoft's Aurora -- a 1.3 billion parameter global atmospheric model -- as a test bed for this strategy. This paper explores three questions: (1) Is Aurora a reliable enough simulation environment to serve as a meaningful testbed? (2) Are the perturbations required to redirect its trajectories small enough to be physically plausible? (3) Does Aurora's learned latent space (the parametric estimators on climatological attributes) yield any apparent, structured, and/or perhaps interpretable features that can convey a geo/atmospheric response to initial conditions? We find evidence consistent with all three: Aurora's modeled trajectories respond to perturbations beyond measurement drift, the perturbation magnitudes required are small relative to the model's own forecast uncertainty, and its latent representations exhibit directional structure that responds to Jiu-Jitsu-type interventions, even though that structure does not separate extreme from normal states outright. These results should be read as feasibility diagnostics rather than a demonstration of control: we do not implement or test an actual steering intervention on Aurora, and several of our findings, particularly around the model's latent-space geometry, are exploratory.

  • 3 authors
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Sep 29

Assessing the Sensitivity and Alignment of FOL Closeness Metrics

The recent successful paradigm of solving logical reasoning problems with tool-augmented large language models (LLMs) leverages translation of natural language (NL) statements into First-Order Logic~(FOL) and external theorem provers. However, the correctness of FOL statements, comprising operators and text, often go unverified due to the lack of a reliable evaluation metric for comparing generated and ground-truth FOLs. In this paper, we conduct a comprehensive study on the sensitivity of existing NL-, FOL-, and graph-based metrics to capture differences between a sampled FOL and its corresponding ground-truth. We then measure the alignment between a metric-based ranking of FOL outputs and a strong LLM as-a-judge. To do this, we first apply operator and text-based perturbations to ground-truth FOL statements to assess metric sensitivity. We then evaluate metric robustness by comparing the metrics against LLMs judgment. Our empirical findings highlight a clear oversensitivity in the n-gram metric BLEU for text perturbations. The operator perturbation affects the semantic graph metric Smatch++ for structural changes, and the FOL metric for specific operator changes. We observe a closer alignment between BertScore and LLM judgement, proving the importance of semantic evaluation. Additionally, we show that combining metrics enhances both robustness and sensitivity compared to using individual metrics.

  • 3 authors
·
Jan 15, 2025

Forgetting is Not Always Bad: A Neuro-Inspired Memory Repair Mechanism for Poisoned LLM Agents

Large language model (LLM) agents are highly vulnerable to memory-poisoning attacks. Existing defenses primarily rely on external modules for either static memory isolation or continuous online auditing, resulting in low memory efficiency and high computational overhead. To address these limitations, inspired by neuroscientific mechanisms that weak reactivation can destabilize memories and induce decay in the absence of reinforcement, we propose an agent-intrinsic training-free memory repair framework, DREAM (Dynamic Reactivation for Engram Attenuation in Memory), that enables selective functional forgetting of poisoned memories. Specifically, DREAM implements a three-stage pipeline: perturbation-induced implicit reactivation to reveal the structural fragility of malicious memories, adaptive anomaly diagnosis based on multi-dimensional activation patterns to detect topological anomalies, and a dynamic memory repair module that selectively suppresses harmful memories while reinforcing benign ones. Extensive experiments across diverse attackers and real-world tasks demonstrate that DREAM reduces attack success rates by over 95\% against backdoor poisoning while preserving strong benign utility. DREAM also achieves competitive robustness against injection attacks. In terms of runtime and token consumption, DREAM achieves up to a 2.13times speedup and a 37.7\% reduction in token consumption compared with A-MemGuard. Furthermore, DREAM also achieves a task success rate of 92.96\% on poisoned multi-agent systems.

  • 7 authors
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Oct 8

Periodic Trends and a Physics-Based Multistage Search for High-$T_c$ Hydride Superconductors

Hydrogen-rich materials under pressure are candidates for conventional phonon-mediated superconductivity, but first-principles electron--phonon-coupling (EPC) calculations are computationally demanding. We develop an interpretable multistage workflow for prioritizing binary hydride superconductors before full EPC calculations. Using controlled cubic X_mH_n prototypes at 200~GPa, we introduce the spectral moment A_1 as an intermediate measure of electron--phonon perturbation strength. In its linewidth-based construction, A_1 remains finite as harmonic phonons soften, allowing related structures with imaginary harmonic modes to be screened; it does not establish superconductivity or physical realizability for unstable structures. For dynamically stable cubic systems, A_1 correlates strongly with the H-1s density-of-states fraction at the Fermi level, α, a projected Fermi-surface descriptor, β, and atomic number density, ρ. These trends are summarized heuristically by A_1approx hαβρ, where h is framework- and pressure-dependent; the descriptor is used for ranking, not as a universal T_c predictor. We incorporate αβρ and enthalpic competitiveness into a three-stage evolutionary search comprising multiobjective structural screening, harmonic-phonon stability filtering, and coarse density-functional perturbation-theory (DFPT) EPC calculations. Application to more than 100,000 binary hydride structures at 50 and 200~GPa identifies candidates and prioritizes NaH_6 structural families. Higher-accuracy calculations show that Pm3m NaH_6 is dynamically stable down to 50~GPa and has a harmonic Allen--Dynes estimate of T_capprox230~K. The framework combines electronic descriptors with progressively more expensive stability and EPC calculations for scalable hydride exploration.

  • 2 authors
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Sep 27

Language models recognize dropout and Gaussian noise applied to their activations

We provide evidence that language models can detect, localize and, to a degree, verbalize the difference between a-semantic perturbations applied to their activations. More precisely, we either (a) apply dropout or (b) add Gaussian noise to them, at a target sentence. We then ask a multiple-choice question such as "Which of the previous sentences was perturbed?" or "Which perturbation was applied?". We test eight models from the Gemma, Llama, Mistral, Olmo, Qwen and Seed families, with sizes between 8B and 36B, all of which can easily detect and localize the perturbations, often with perfect accuracy. To investigate the mechanisms, we find that Olmo models develop this capacity during pre-training, and we rule out the hypothesis that perturbed sentences simply have lower log-likelihood. Notably, the zero-shot accuracy of Qwen3-32B and Qwen3.8-27B in identifying which perturbation was applied correlates with the perturbation strength. While this task proves hard for the remaining models, most of them can learn, when taught in context, to distinguish between dropout and Gaussian noise. Interestingly, Qwen3-32B and Qwen3.8-27B learn worse when supervised with wrong labels, again suggesting a prior towards the correct ones. Because dropout is used as a training-regularization technique, while Gaussian noise is sometimes added during inference, we discuss the possibility of a data-agnostic "training awareness" signal and the implications for AI safety.

  • 6 authors
·
Oct 13

Latent Geometric Chords for Query-Efficient Decision-Based Adversarial Attacks

While decision-based black-box adversarial attacks present a severe security threat, current methodologies suffer from fundamental limitations. Pixel-wise attacks frequently introduce unnatural, high-frequency visual artifacts, while latent-space frameworks are confined by the limited search space of low-dimensional manifolds and inherent reconstruction flaws. To resolve these limitations, we propose Latent Geometric Chords (LGC) for Query-Efficient Decision-Based Adversarial Attacks alongside a variant, LGC-H. At its core, LGC navigates decision boundaries by executing a curvature-aware geometric search within a compressed semantic manifold. To guarantee high visual fidelity and circumvent dimensionality bottlenecks, we introduce a Residual-based Adversarial Generation (RAG) mechanism. RAG isolates semantic perturbations as geometric chords and superimposes them directly onto the original source image. RAG substantially resolves baseline reconstruction flaws and effectively doubles the permissible search space dimensions. Experimental results demonstrate that LGC achieves robust cross-dataset transferability and substantially outperforms state-of-the-art baselines. Notably, our method, LGC, minimizes perturbation magnitudes while achieving state-of-the-art visual fidelity--with a Structural Similarity Index Measure (SSIM) exceeding 0.99 and a Learned Perceptual Image Patch Similarity (LPIPS) below 0.01 at 5000 queries--and sustaining high attack success rates under stringent perceptual constraints, successfully compromising adversarially trained robust models. The source code is available at: https://github.com/eihmuekhine/Latent-Geometric-Chords.

  • 6 authors
·
May 28

BioXArena: Benchmarking LLM Agents on Multi-Modal Biomedical Machine Learning Tasks

Large language model (LLM) agents are increasingly capable of automating components of machine learning development, yet existing biomedical benchmarks mainly focus on question answering, reasoning, and tool usage, or evaluate only narrow aspects of biomedical ML coding. We present BioXArena, a biomedical machine learning benchmark designed to evaluate whether agents can generate task-specific model training pipelines for heterogeneous and multi-modal biomedical datasets. BioXArena contains 76 end-to-end tasks across 9 domains, including sequence modeling, single-cell analysis, structural biology, network biology, chemical biology, perturbation dynamics, phenotype-disease modeling, biomedical imaging, and text-integrated learning. Each task is curated from primary biomedical sources into a unified evaluation framework with hidden labels, held-out graders, and biology-aware metrics normalized to a 0 to 1 scale. Agents are required to write executable code, train predictive models, and generate submissions for private test samples. Most tasks involve multiple input modalities, including tabular data, images, natural language, molecular sequences, omics matrices, and protein structures. We evaluate 11 agent configurations in a standardized 2-hour single-GPU environment. MLEvolve with Gemini-3.1-Pro achieves the highest average score of 0.666, followed by GPT-5.4 with 0.636, while no single agent consistently dominates across all domains. We additionally perform extensive ablation studies, robustness evaluations, scaling analyses, cost analyses, and failure-mode investigations to better understand how model backbones, agent scaffolds, inference budgets, and biomedical domains influence BioML coding performance. We will publicly release all benchmark tasks, graders, execution runners, leaderboard results, and agent trajectories.

  • 14 authors
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May 14

A minimal model for rate-induced tipping to extinction

Rate-induced tipping ("R-tipping") in ecological modelling is characterised by too-rapid change of an environmental parameter causing collapse of a population without any bifurcation being crossed ("B-tipping"). A well-known example of a slow-fast predator-prey model in which R-tipping is observed [Vanselow, Wieczorek, Feudel, Journal of Theoretical Biology, 479, 64-72 (2019)] suffers from unecological "resurgence", whereby populations driven to functional extinction recover towards stable coexistence. We propose an analytically tractable model, incorporating a strong Allee effect into the prey dynamics in a slow-fast Lotka-Volterra-type predator-prey system, which induces bistability and thus renders the extinction state a genuine attractor. Applying geometric singular perturbation theory (GSPT), we describe the dynamics of the extended model that is obtained by "ramping" of the inverse prey carrying capacity. We show the presence of a parabolic-shaped, folded critical manifold which admits a folded saddle singularity, the strong canard of which separates solutions that track the moving coexistence state from those that tip to extinction. The analytical simplicity of our model allows us to derive explicit expressions for the critical rate that separates "tracking" from "tipping" dynamics. Finally, we argue that our system represents a minimal model for rate-induced tipping to extinction, in that it incorporates three essential ingredients: bistability, a folded critical manifold, and a folded-saddle-type canard.

  • 3 authors
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Oct 7

Real-Time Structural Deflection Estimation in Hydraulically Actuated Systems Using 3D Flexible Multibody Simulation and DNNs

The precision, stability, and performance of lightweight high-strength steel structures in heavy machinery is affected by their highly nonlinear dynamics. This, in turn, makes control more difficult, simulation more computationally intensive, and achieving real-time autonomy, using standard approaches, impossible. Machine learning through data-driven, physics-informed and physics-inspired networks, however, promises more computationally efficient and accurate solutions to nonlinear dynamic problems. This study proposes a novel framework that has been developed to estimate real-time structural deflection in hydraulically actuated three-dimensional systems. It is based on SLIDE, a machine-learning-based method to estimate dynamic responses of mechanical systems subjected to forced excitations.~Further, an algorithm is introduced for the data acquisition from a hydraulically actuated system using randomized initial configurations and hydraulic pressures.~The new framework was tested on a hydraulically actuated flexible boom with various sensor combinations and lifting various payloads. The neural network was successfully trained in less time using standard parameters from PyTorch, ADAM optimizer, the various sensor inputs, and minimal output data. The SLIDE-trained neural network accelerated deflection estimation solutions by a factor of 10^7 in reference to flexible multibody simulation batches and provided reasonable accuracy. These results support the studies goal of providing robust, real-time solutions for control, robotic manipulators, structural health monitoring, and automation problems.

  • 6 authors
·
Mar 10, 2025

Uncertainty quantification in a mechanical submodel driven by a Wasserstein-GAN

The analysis of parametric and non-parametric uncertainties of very large dynamical systems requires the construction of a stochastic model of said system. Linear approaches relying on random matrix theory and principal componant analysis can be used when systems undergo low-frequency vibrations. In the case of fast dynamics and wave propagation, we investigate a random generator of boundary conditions for fast submodels by using machine learning. We show that the use of non-linear techniques in machine learning and data-driven methods is highly relevant. Physics-informed neural networks is a possible choice for a data-driven method to replace linear modal analysis. An architecture that support a random component is necessary for the construction of the stochastic model of the physical system for non-parametric uncertainties, since the goal is to learn the underlying probabilistic distribution of uncertainty in the data. Generative Adversarial Networks (GANs) are suited for such applications, where the Wasserstein-GAN with gradient penalty variant offers improved convergence results for our problem. The objective of our approach is to train a GAN on data from a finite element method code (Fenics) so as to extract stochastic boundary conditions for faster finite element predictions on a submodel. The submodel and the training data have both the same geometrical support. It is a zone of interest for uncertainty quantification and relevant to engineering purposes. In the exploitation phase, the framework can be viewed as a randomized and parametrized simulation generator on the submodel, which can be used as a Monte Carlo estimator.

  • 4 authors
·
Oct 26, 2021

Simulation-free Structure Learning for Stochastic Population Dynamics

Modeling dynamical systems and unraveling their underlying structural dependencies is central to many domains in the natural sciences. Various physical systems, such as those arising in cell biology, are inherently high-dimensional and stochastic in nature, and admit only partial, noisy state measurements. Our primary motivating setting is single-cell biology, where destructive measurements yield unpaired population snapshots rather than longitudinal trajectories of the same cells. This poses a significant challenge for addressing the problems of modeling the underlying dynamics and inferring the network structure of these systems. Existing methods are typically tailored either for structure learning or modeling dynamics at the population level, but are limited in their ability to address both problems together. In this work, we address both problems simultaneously: we present StructureFlow, a novel and principled simulation-free training approach for jointly learning the structure and stochastic population dynamics of physical systems. We showcase the utility of StructureFlow for the tasks of structure learning from interventions and dynamical (trajectory) inference of conditional population dynamics. We empirically evaluate our approach on high-dimensional synthetic systems, a set of biologically plausible simulated systems, and an experimental single-cell dataset. We show that StructureFlow can learn the structure of underlying systems while simultaneously modeling their conditional population dynamics --- a key step toward model-based mechanistic understanding of systems behavior.

  • 7 authors
·
Sep 21

Fragility Is Not Reducible to Hardness: Conditional Causal Difficulty for LLMs

Large language models show large and seemingly arbitrary performance drops when a task is rewritten in ways that leave its requirements untouched. We recast task difficulty as a causal quantity: the treatment effect of meaning-preserving perturbations on a model. A meaning-preserving rewrite can only be observed to hurt a task the model can already solve, so we place the estimand on the principal stratum where the degradation occurs: the conditional causal difficulty (CCD), the probability that a randomly drawn twin breaks a solvable task. Because harder tasks tend to be more phrasing-sensitive, complexity enters as an effect modifier rather than a confounder, and we residualize it out to obtain complexity-residualized difficulty (CRD); zero for a task exactly as fragile as its complexity predicts, positive for anomalously fragile ones. Current benchmarks do not supply the data CCD requires, so we introduce GlassGSM and GlassMATH, augmenting GSM8K and MATH with twins built from perturbation families, raising fragility on GlassGSM by approx 12times over GSM-IC-style distractors on the same problems (3.7%to44.9%) while keeping the answer key unchanged. Our predictor Frail learns the per-perturbation break probability and reaches 0.613{pm}0.023 of the suite reliability ceiling on GlassGSM and 0.557{pm}0.023 on GlassMATH, against 0.171/0.401 for a surface-feature baseline and 0.444/0.463 for supervised baselines such as VAP3, and, at a 5% curation budget on GlassGSM, doubles random recall of fragile items, matching an oracle ranking. Additionally, cross-fitted residualization leaves CRD uncorrelated with the declared proxy in practice. Code is available at https://github.com/upwork/Conditional_Causal_Difficulty_for_LLMs

  • 6 authors
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Nov 1

THE COLOSSEUM: A Benchmark for Evaluating Generalization for Robotic Manipulation

To realize effective large-scale, real-world robotic applications, we must evaluate how well our robot policies adapt to changes in environmental conditions. Unfortunately, a majority of studies evaluate robot performance in environments closely resembling or even identical to the training setup. We present THE COLOSSEUM, a novel simulation benchmark, with 20 diverse manipulation tasks, that enables systematical evaluation of models across 14 axes of environmental perturbations. These perturbations include changes in color, texture, and size of objects, table-tops, and backgrounds; we also vary lighting, distractors, physical properties perturbations and camera pose. Using THE COLOSSEUM, we compare 5 state-of-the-art manipulation models to reveal that their success rate degrades between 30-50% across these perturbation factors. When multiple perturbations are applied in unison, the success rate degrades geq75%. We identify that changing the number of distractor objects, target object color, or lighting conditions are the perturbations that reduce model performance the most. To verify the ecological validity of our results, we show that our results in simulation are correlated (R^2 = 0.614) to similar perturbations in real-world experiments. We open source code for others to use THE COLOSSEUM, and also release code to 3D print the objects used to replicate the real-world perturbations. Ultimately, we hope that THE COLOSSEUM will serve as a benchmark to identify modeling decisions that systematically improve generalization for manipulation. See https://robot-colosseum.github.io/ for more details.

  • 6 authors
·
Feb 12, 2024

Interpreting effective homogeneous rheologies through a local differential map with application to the Moon

Layered viscoelastic interiors control the frequency dependence of planetary tidal dissipation, but repeated layered Love-number calculations are expensive in long-term orbital and spin integrations. Equivalent homogeneous rheologies provide a cheaper representation of the same response, but their effective parameters do not by themselves identify the interior layers they represent. We develop a local interpretation of such parameters by differentiating the layered-to-homogeneous construction about a fixed-geometry baseline, perturbing only selected layer rigidities and viscosities. We use the pole-residue representation of the degree-two Love number to construct a physical-to-effective transfer matrix. We then use its singular values, resolution matrix, and mode-dominance matrix to determine which physical perturbations are visible in the Love-number response and how they appear in effective-rheology coordinates. Applied to a five-layer lunar model, the full degree-two response is sensitive to seven of eight solid-layer rheological parameters. The single near-null direction is the inner-core rigidity, consistent with shielding by the fluid outer core and with the weak dependence of Love numbers on core elastic structure. Over the LLR frequency interval, fewer physical directions are visible. To first order, the elastic spring, isolated dashpot, and two Voigt elements reproduce the nine-pole response over this interval. Finite perturbations confirm the tangent prediction to within a few percent, with the validity radius limited by a nearly degenerate pair of long-timescale modes.

  • 1 authors
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Sep 30

Evaluating the Robustness of Proof Autoformalization in Lean 4

Proof autoformalization aims to translate a mathematical informal proof written in natural language into a formal proof in a formal language such as Lean~4. Several works have developed LLM-based models for proof autoformalization. However, existing evaluations have typically focused on translating well-formed informal proofs from curated datasets. We argue that a robust proof autoformalizer must remain faithful even for informal proofs that diverge from these idealized ones, and we present the first study on the robustness of proof autoformalization models. We formulate two categories of perturbations and evaluate robustness under each: a global perturbation paraphrases the informal proof in a different style, under which the formalization should remain consistent; a local perturbation alters a value, symbol, or proof step, possibly in a counterfactual way, and a robust formalization should faithfully reflect the perturbation rather than reverting to the original one or inferring a different one on its own. We build a benchmark with both perturbations on miniF2F and MATH-500, and automatically measure how stable a proof autoformalization's correctness is under global perturbations and how faithfully its output reflects local perturbations. We evaluate seven recent models, all of which are sensitive to global perturbations and mostly fail to remain faithful under local perturbations. Code and data are available via https://github.com/ucr-rai/robust-proof-autoformalization.

  • 3 authors
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Jun 11

On the Predictive Skill of Artificial Intelligence-based Weather Models for Extreme Events using Uncertainty Quantification

Accurate prediction of extreme weather events remains a major challenge for artificial intelligence-based weather prediction systems. While deterministic models such as FuXi, GraphCast, and SFNO have achieved competitive forecast skill relative to numerical weather prediction, their ability to represent uncertainty and capture extremes is still limited. This study investigates how state-of-the-art deterministic artificial intelligence-based models respond to initial-condition perturbations and evaluates the resulting ensembles in forecasting extremes. Using four perturbation strategies (Gaussian, Perlin noise, Hemispheric Centered Bred Vectors, and Huge Ensembles), we generate 50 member ensembles for the August 2022 Pakistan floods and China heatwave, and complement these case studies with a global threshold-based evaluation. Ensemble skill is assessed against ERA5 and compared with IFS ENS and the AIFS ENS probabilistic model using deterministic and probabilistic metrics. Results show that simpler perturbations like Gaussian and Perlin noise produce similarly realistic ensemble spread and probabilistic skill as flow-based approaches like HCBV and HENS, narrowing but not closing the performance gap with numerical weather prediction ensembles, or native probabilistic models which retain the highest probabilistic skill across variables. Model choice is the dominant factor for ensemble performance, not perturbation method. Across variables, models capture temperature extremes more effectively than precipitation. These findings demonstrate that simple input perturbations can extend deterministic models toward probabilistic forecasting in hardware-constrained settings, supporting artificial intelligence-driven early warning systems.

A Neural Network Perturbation Theory Based on the Born Series

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.

  • 2 authors
·
Sep 7, 2020

Chreode: A Cell World Model for One-Step Temporal Dynamics and Perturbation Prediction

Predicting how a cell will change its transcriptional state under a developmental signal or a genetic perturbation is the computational core of in-silico biology and the AI Virtual Cell program. Existing approaches either fit static control-to-treated maps that discard time, or solve multi-step ODE / Schrödinger-bridge problems on each dataset independently. We introduce Chreode, a one-step cell world model that predicts action-conditioned cell-state transitions through a structured residual transition operator. It shifts distributional evolution from inference time to training time, enabling single-pass generation while preserving a Waddington-inspired decomposition into downhill landscape flow, rotational in-tangent dynamics, and stochastic spread. The model is pretrained with a shared scVI encoder and a DiT-based dynamics backbone on a 2.4M-cell mouse embryonic atlas spanning 7 datasets. As a fine-tuning initialization, Chreode improves per-target Sinkhorn distance on Weinreb hematopoiesis and Veres islet differentiation over matched scratch models, PI-SDE, and PRESCIENT. As a transferable gene-state embedding for GEARS, the pretrained dynamics representation reduces shared-vocabulary DE20 mean squared error on Norman Perturb-seq from 0.2121 to 0.1858, a 12.4% relative improvement, without changing the GEARS training procedure. We interpret this transfer to perturbation prediction as evidence that pretrained developmental-trajectory dynamics encode differentiation primitives transferable to CRISPR-induced state shifts, since both involve cell-state transitions in a shared latent geometry. The pretrained backbone additionally produces zero-shot clonal fate scores on Weinreb that are competitive with strong dynamic-OT baselines.

  • 7 authors
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May 26