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01.
Nature Medicine 2026-06-11

Microglia at a key inflection point in Alzheimer’s disease

Authors: Unknown Author

We analyzed brains from octogenarians and cognitively resilient centenarians to understand why some individuals with substantial Alzheimer’s disease pathology develop dementia whereas others remain cognitively intact. Spatial transcriptomics revealed gene expression changes in discrete tissue domains surrounding amyloid plaques and tau pathology that distinguish early, clinically silent, disease from later stages associated with cognitive decline.

02.
arXiv (CS.AI) 2026-06-17

CausalT5k: Diagnosing Refusal and Failure Modes in Trustworthy Causal Reasoning Across Causal Rungs

arXiv:2602.08939v2 Announce Type: replace Abstract: Large language models increasingly produce fluent causal explanations, yet they often fail in ways aggregate accuracy cannot diagnose: confusing association with intervention, abandoning correct judgments under pressure, over-refusing valid claims, or answering when evidence is underdetermined. We introduce CTK, a diagnostic benchmark of 5,147 cases and growing, across 10 domains and all three levels of Pearl's Ladder of Causation. Unlike benchmarks that only score correctness, CTK reveals why a model failed by annotating causal rung, trap type, pressure sensitivity, refusal quality, and Utility-Safety tradeoffs. Its Sheep/Wolf taxonomy separates valid causal designs from inferential traps; paired neutral/pressure variants measure sycophantic drift through Bad Flip Rate; and Wise Refusal fields test whether a model identifies the missing information needed before endorsing a claim. CTK exposes failure modes hidden by aggregate accuracy: the Skepticism Trap, Rung Collapse under scaling, pressure-induced drift, Detection-Correction gaps, and counterfactual error modes. Rather than prescribing a correction method, it provides the diagnostic substrate for studying causal-reasoning failure profiles.

03.
arXiv (CS.CV) 2026-06-16

CPS4: Class Prompt driven Semi-Supervised Spine Segmentation with Class-specific Consistency Constraint

Vision Language Model (VLM) has great potential to enhance the quality of pseudo labels in semi-supervised spine segmentation by leveraging textual class prompts to generate segmentation map, but no one has studied it yet. Although promising, it lacks explicit constraints to ensure consistency between spine class prompts and spine unit region, resulting in unsatisfactory performance in multi-class segmentation map generation. In this paper, we propose CPS4, the first text-guided semi-supervised spine segmentation network using class prompts to enhance the quality of spine pseudo labels. Specifically, CPS4 is implemented through two training stages. (i) Class-specific consistency constrained VLM pretraining stage: we propose token- and pixel-level attention loss to optimize the consistency between class prompts and spine units, forcing the textual class prompt to be closely coupled with the target spine unit in the semantic space. (ii) Class Prompt driven semi-supervised spine segmentation stage: using the pretrained vision-text encoder, we derive each class-specific binary segmentation map for the unlabeled spine image and integrate them into an unified multi-class segmentation map, improving the quality of the spine pseudo label generated by the semi-supervised spine segmentation network. Experimental results show that our CPS4 achieves superior spine segmentation performance with Dice of 80.44%, only using 5% labeled data on the public spine segmentation dataset, surpassing popular semi-supervised learning and VLM methods. Our code will be available.

04.
arXiv (math.PR) 2026-06-12

Mixing times of one-sided $k$-transposition shuffles

arXiv:2112.05085v2 Announce Type: replace Abstract: We study mixing times of the one-sided $k$-transposition shuffle. We prove that this shuffle mixes relatively slowly, even for $k$ big. Using the recent ``lifting eigenvectors'' technique of Dieker and Saliola and applying the $\ell^2$ bound, we prove different mixing behaviors and explore the occurrence of cutoff depending on $k$.

05.
arXiv (CS.LG) 2026-06-15

Arbitrary control over multimode wave propagation for machine learning

arXiv:2402.17750v2 Announce Type: replace-cross Abstract: Controlled multimode wave propagation can enable more space-efficient photonic processors than architectures based on discrete components connected by single-mode waveguides. Instead of defining discrete elements, one can sculpt the continuous substrate of a photonic processor to perform computations through multimode interference in two dimensions. Here we designed and demonstrated a device with a refractive index that can be rapidly reprogrammed across space, allowing arbitrary control of wave propagation. The device, a two-dimensional programmable waveguide, uses parallel electro-optic modulation of the refractive index of a slab waveguide with about $10^4$ programmable spatial degrees of freedom. We implemented neural network inference on benchmark tasks with up to $49$-dimensional vectors in a single pass, without digital pre-processing or post-processing. Theoretical and numerical analyses further indicated that two-dimensional programmable waveguides may offer not only a constant-factor reduction in device area but also a scaling benefit, with the area required growing as $N^{1.5}$ rather than $N^2$.

06.
arXiv (CS.CV) 2026-06-15

Enhancing Underwater Light Field Images via Global Geometry-aware Diffusion Process

This work studies the challenging problem of acquiring high-quality underwater images via 4-D light field (LF) imaging. To this end, we propose GeoDiff-LF, a novel diffusion-based framework built upon SD-Turbo to enhance underwater 4-D LF imaging by leveraging its spatial-angular structure. GeoDiff-LF consists of three key adaptations: (1) a modified U-Net architecture with convolutional and attention adapters to model geometric cues, (2) a geometry-guided loss function using tensor decomposition and progressive weighting to regularize global structure, and (3) an optimized sampling strategy with noise prediction to improve efficiency. By integrating diffusion priors and LF geometry, GeoDiff-LF effectively mitigates color distortion in underwater scenes. Extensive experiments demonstrate that our framework outperforms existing methods across both visual fidelity and quantitative performance, advancing the state-of-the-art in enhancing underwater imaging. The code will be publicly available at https://github.com/linlos1234/GeoDiff-LF.

07.
arXiv (CS.LG) 2026-06-15

Temporal Straightening for Latent Planning

arXiv:2603.12231v2 Announce Type: replace Abstract: Learning good representations is essential for latent planning with world models. While pretrained visual encoders produce strong semantic visual features, they are not tailored to planning and contain information irrelevant – or even detrimental – to planning. Inspired by the perceptual straightening hypothesis in human visual processing, we introduce temporal straightening to improve representation learning for latent planning. Using a curvature regularizer that encourages locally straightened latent trajectories, we jointly learn an encoder and a predictor of a Joint-Embedding Predictive Architecture (JEPA) world model. We show that reducing curvature this way makes the Euclidean distance in latent space a better proxy for the geodesic distance and improves the conditioning of the planning objective. We demonstrate empirically that temporal straightening makes gradient-based planning more stable and yields significantly higher success rates across a suite of goal-reaching tasks. Our code is available at https://agenticlearning.ai/temporal-straightening.

08.
arXiv (CS.AI) 2026-06-24

DeepBD: A Grounded Agentic Workflow for Variant Prioritization and Diagnosis of Genetic Birth Defects

arXiv:2606.24779v1 Announce Type: cross Abstract: Birth defects are a major cause of fetal loss, neonatal morbidity and long-term disability. In the subset with suspected genetic etiologies, exome and genome sequencing have moved many cases from variant detection to post-sequencing interpretation: clinicians must rank patient-specific candidate variants under incomplete fetal or infant phenotypes and heterogeneous evidence from population genetics, variant-effect prediction, gene-disease validity, phenotype ontologies, cellular and pathway context, protein structure and clinical literature. We present DeepBD, a grounded agentic workflow for variant prioritization and diagnostic interpretation of genetic birth defects. DeepBD organizes the workflow into LLM-assisted case structuring, a pretrained evidence engine, specialist evidence modules and a grounded diagnostic review layer. The evidence engine learns patient-specific variant scores from structured rule evidence, sequence and variant-effect representations and phenotype-conditioned biological context, whereas specialist modules and the agentic layer provide tool-based refinement, candidate-pool review and diagnosis-oriented synthesis from ranked candidates. Developed using an in-house fetal and infant cohort comprising 18,622 cases, DeepBD achieved Recall@1/3/5/10 of 0.658/0.882/0.912/0.929 on an internal held-out solved-case benchmark, outperforming standalone Exomiser, DeepRare and prompted LLM reranking baselines evaluated on Exomiser-derived top-20 candidate variants. Ablation and overlap analyses show that rule evidence, mechanistic context, and specialist refinement provide complementary signals. These findings support a grounded agentic workflow that separates evidence integration, tool-based refinement, and LLM-assisted diagnostic review for retrospective variant prioritization in genetic birth defects.

09.
arXiv (CS.CV) 2026-06-18

Visual-OPSD: Cross-Modal On-Policy Self-Distillation for Efficient Unified Multimodal Reasoning

Unified multimodal models (UMMs) interleave generated ''visual thoughts'' (VTs) with text reasoning to improve spatial tasks. This incurs roughly an order-of-magnitude inference cost from multi-step diffusion. We find this cost yields limited direct benefit. On ThinkMorph, removing or noising VTs barely changes accuracy across nine benchmarks. Once rendered, attention concentrates on the VT regardless of content. Yet a KL diagnostic shows that conditioning on a privileged VT trace shifts the model's completion distribution. This suggests the generation pathway encodes useful reasoning beyond the rendered pixels. Motivated by this gap, we propose Visual On-Policy Self-Distillation(Visual-OPSD). Teacher and student share identical weights but differ in context: the teacher sees privileged VTs while the student sees only the question. Token-level JSD distillation on on-policy student trajectories transfers the teacher's reasoning to a text-only student. Across nine benchmarks, Visual-OPSD improves over its generative teacher by $+3.40$pp with $14.3\times$ speedup (10.0s vs. 142.8s per sample) and outperforms same-scale VLMs by $+63.83$pp on VSP. A Gaussian-noise control ($+0.40$pp vs. $+10.28$pp for real VTs) and $58.4\%$ closure of the KL gap confirm that gains come from the semantic content of the generation pathway.

10.
arXiv (CS.LG) 2026-06-16

Inference-Time Decision Calibration for Temporal Classification

arXiv:2606.16034v1 Announce Type: new Abstract: Temporal classification errors are often treated as representation failures, but they can also arise from how available evidence is converted into decisions. This paper proposes a representation–calibration decomposition for temporal classification. We keep a trained native classifier frozen and separate two inference-time interventions: a conservative residual multi-scale branch that adds auxiliary logits to the native prediction, and a post-hoc branch-aware calibrator that recombines native and residual evidence at decision time. This design distinguishes missing temporal evidence from underused decision-level evidence without retraining the backbone. Across FI-2010, PTB-XL, UCI-HAR, MHEALTH, and HARTH, we find that gains are strongly regime-dependent. Residual multi-scale evidence is most useful in noisy or representation-limited settings, especially short-horizon FI-2010 and weaker recurrent backbones, while branch-aware calibration helps when native and auxiliary logits contain complementary evidence not fully exploited by the raw decision rule. Near-saturated settings show limited gains from either intervention. These results suggest that temporal classification should be understood not only as representation learning, but also as the problem of trusting, combining, and calibrating evidence from multiple views.

11.
arXiv (CS.AI) 2026-06-17

WallZero: Mastering the Game of WallGo with Strategic Analysis

arXiv:2606.17847v1 Announce Type: new Abstract: WallGo is a recently introduced strategic board game popularized by the 2025 Netflix series The Devil's Plan. Although played on a small 7 x 7 board, its combination of stone movement and wall placement yields high game-tree complexity and intricate strategic interactions. Despite its growing popularity, WallGo remains underexplored. This paper presents WallZero, an AlphaZero-based agent for the two-player WallGo setting. We introduce tailored action and feature designs to improve playing performance significantly. In the evaluation, WallZero defeats two professional Go players who participated in this study, securing on average 1.98x more territory per game. Beyond its strength, we use WallZero to assess game fairness and identify key strategies for mastering WallGo. Interestingly, our results show that the opening used in the Netflix series yields a more balanced game. Our code is available at https://rlg.iis.sinica.edu.tw/papers/wallzero.

12.
medRxiv (Medicine) 2026-06-23

Agentic Autodiscovery of Diastolic Dysfunction Phenotypes from Surface Electrocardiogram

Background: Left ventricular diastolic dysfunction (LVDD) is a major determinant of heart failure (HF), yet its assessment relies on multiparametric echocardiography, limiting scalability. We previously demonstrated that generative artificial intelligence (AI) can synthesize tissue Doppler imaging (TDI) waveforms from the 12-lead ECG. The growing complexity of candidate architecture creates a need for automated model-discovery frameworks. Objectives: To evaluate agentic AI-based auto-discovery for ECG-based LVDD assessment using either raw ECG or synthetic TDI waveforms. Methods: Two attention-based agentic AI architectures were developed using an automated large language model-driven refinement framework that optimized transfer-learning and multimodal architectures through autonomous proposal, validation, and selection of candidate model configurations. Development was performed in 1,011 paired ECG-echocardiography studies and externally validated in 983 patients using two reference frameworks: (i) data-driven phenogroups and (ii) the 2025 ASE Diastolic Function Guidelines. External validation was performed in CODE-15% (n=219,567) for HF-related mortality and EchoNext (n=35,718) for structural heart disease associations. Results: Despite the modest cohort size, the ECG-based agentic search achieved area under the receiver operating characteristic curve (AUCs) of 0.87 (95% CI: 0.85-0.89) and 0.83 (95% CI: 0.80-0.86) for phenogroup and guideline-based LVDD severity classification. Corresponding AUCs for the synthetic TDI-based model were 0.82 (95% CI: 0.80-0.85) and 0.80 (95% CI: 0.77-0.84), respectively. In large-scale external validation, both models stratified incident HF mortality with subdistribution hazard ratios ranging 5.5 to 9.5 (Gray's p

13.
arXiv (CS.AI) 2026-06-24

ReM-MoA: Reasoning Memory Sustains Mixture-of-Agents Scaling

arXiv:2606.24437v1 Announce Type: new Abstract: Mixture-of-Agents (MoA) architectures improve inference-time scaling by organizing multiple LLM agents into layered reasoning pipelines. However, existing MoA variants fail to sustain gains as depth increases, exhibiting degradation, early plateauing, or saturation. We propose ReM-MoA, a memory-augmented MoA framework that sustains scaling through two mechanisms: (1) a Ranked Reasoning Memory that persistently stores and ranks reasoning traces from all layers using a comparative Reviewer Agent, and (2) a Curated Diversified Memory Routing scheme that exposes different agents to distinct combinations of successful and failed traces, preserving exploration diversity while propagating high-quality reasoning. We further introduce an optional multi-domain Reviewer distillation pipeline that improves ranking quality through frontier-model supervision. Across five reasoning benchmarks spanning math, formal logic, code, knowledge, and commonsense, ReM-MoA consistently outperforms prior MoA variants across both depth and width scaling, and its advantage widens with depth, establishing structured cross-layer reasoning memory as a key missing mechanism for scalable multi-agent inference.

14.
arXiv (CS.CV) 2026-06-19

Learning When to Denoise: Optimizing Asynchronous Schedules for Latent Diffusion

Multi-representation diffusion models can improve visual synthesis by denoising complementary views of an image, but their performance depends critically on the asynchronous schedule that determines when each representation is denoised. We propose to learn this schedule. Our method formulates asynchronous flow matching over multiple representation spaces and uses a schedule-corrected objective that keeps each representation's local noising-time weights fixed as the schedule changes. We instantiate the schedule with a flexible parametric class that is convex and monotone by construction, and learn it using a fast joint probe with less than 1% additional training compute. On ImageNet 256x256, the learned schedule substantially improves both convergence speed and final quality under a matched 675M-parameter XL backbone. With AutoGuidance, our 200-epoch model reaches FID 1.05, matching the 800-epoch SFD-XL baseline with 4x less training. Training to 600 epochs further improves to FID 1.02, outperforming the 1B-parameter SFD-XXL result of FID 1.04 while using a smaller model. In the unguided setting, our 200-epoch model reaches FID 2.37, already below the best 800-epoch SFD-XL result (2.54) at 4x less training, and improves to FID 2.14 at 600 epochs. Code is available at https://github.com/bsq532087/LWD

16.
arXiv (CS.CL) 2026-06-19

TransLaw: A Large-Scale Dataset and Multi-Agent Benchmark Simulating Professional Translation of Hong Kong Case Law

Translating Hong Kong Court Judgments from English to Traditional Chinese is mandated by Articles 8-9 of the Basic Law, yet remains constrained by a shortage of parallel resources and rigorous demands on legal terminology, citation format, and judicial style. We introduce HKCFA Judgment 97-22, the first large-scale sentence-aligned parallel corpus for HK case law, comprising 344 professionally translated judgments (11,099 sentence pairs; 2.1M tokens) spanning 1997-2022. Building on this resource, we propose TransLaw, a multi-agent framework that decomposes translation into word-level expression, sentence-level translation, and multidimensional review, integrating a specialized Hong Kong legal glossary database, Retrieval-Augmented Generation, and iterative feedback, with four-dimensional expert review covering semantic alignment, terminology, citation, and style. Benchmarking 13 open-source and commercial LLMs, we demonstrate that TransLaw significantly outperforms single-agent baselines across all evaluated models, with convergence within 3 iterations. Human evaluation by 10 certified legal translators using our proposed Legal ACS metric confirms gains in legal-semantic accuracy, while showing that TransLaw still trails human experts in stylistic naturalness. The dataset and benchmark code are available at https://github.com/xuanxixi/TransLaw.

17.
arXiv (CS.AI) 2026-06-16

FOUNDv2: Learning Unified User Quantized Tokenizers for User Representation

arXiv:2508.00956v3 Announce Type: replace-cross Abstract: User representation learning serves as a fundamental pillar for personalized services on large-scale web platforms. Despite its importance, conventional continuous embedding methods face significant challenges, including the lack of a unified paradigm for multi-source data integration, prohibitive storage overhead due to low information density, and the lack of multi-scale modeling granularity. To overcome these limitations, we introduce FOUNDv2, a comprehensive user representation scheme centered on the Unified User Quantized Tokenizer U2QT) framework. FOUNDv2 transforms heterogeneous user data into a standardized discrete token space through a robust two-stage architecture. Specifically, the framework first extracts compact feature representations and subsequently employs a multi-view RQ-VAE to discretize them into storage-efficient tokens using shared and source-specific codebooks. To empower these representations with predictive intelligence, we further design multi-scale alignment objectives to capture both fine-grained behavioral dependencies and macro-temporal periodicity. Extensive experiments on various benchmarks demonstrate that FOUNDv2 consistently outperforms task-specific baselines while achieving substantial reductions in storage and computational costs. Finally, the large-scale deployment of FOUNDv2 on Alipay validates its practical scalability and efficiency across diverse industrial scenarios. The main code is available at: https://github.com/chuanhe1999/FOUNDv2.

18.
arXiv (quant-ph) 2026-06-19

Approximating optimal decoding of quantum LDPC codes with narrow frontiers

arXiv:2606.20513v1 Announce Type: new Abstract: We introduce the Frontier decoder, a pruned dynamic-programming decoder for sparse quantum decoding problems. Frontier processes error variables in a chosen order, merges prefixes with the same residual syndrome and logical label, and approximates logical-coset posterior masses by retaining only a narrow scored frontier. Without pruning, the recursion is exact ordered inference with exponential complexity. In the code-capacity setting, the decoder reaches thresholds close to optimal for the surface code and the color code. In the circuit-level noise model, it achieves state-of-the-art performance with a very small average retained list size: less than 100 for the gross code $[[144,12,12]]$ at a physical error rate of $0.001$. When the list size is constant, the decoder has linear complexity, suggesting the possibility of low-latency implementations.

19.
arXiv (CS.CL) 2026-06-19

Uncertainty Decomposition for Clarification Seeking in LLM Agents

Recent position papers argue that the classical aleatoric/epistemic uncertainty framework is insufficient for interactive large language model (LLM) agents and call for underspecification-aware, decomposed, and communicable uncertainty representations that can unlock new agent capabilities such as proactive clarification seeking and shared mental-model building. Practical deployment constraints – black-box APIs, interactive latency budgets, and the absence of labeled trajectories – rule out logprob-based, multi-sampling, and training-based methods, leaving prompt-based estimation as the most viable family for surfacing such signals at deployment time. We answer this call with a simple prompt-based decomposition that separates action confidence from request uncertainty (u), enabling the agent to ask for clarification when the task specification is ambiguous. To evaluate it, we introduce two clarification-augmented benchmarks (WebShop-Clarification and ALFWorld-Clarification) in which 50% of tasks are deliberately underspecified, and systematically compare the proposed decomposition against ReAct+UE and Uncertainty-Aware Memory (UAM) across five LLM backbones (GPT-5.1, DeepSeek-v3.2-exp, GLM-4.7, Qwen3.5-35B, GPT-OSS-120B) on these variants together with the standard WebShop, ALFWorld, and REAL benchmarks for fault detection. Averaged across the five backbones, the proposed decomposition improves clarification F1 on ALFWorld-Clarification by 73% over ReAct+UE and by 36% over UAM, and leads clarification F1 on every backbone on WebShop-Clarification and on four of five backbones on ALFWorld-Clarification, indicating that the gains generalize beyond a single LLM.

20.
arXiv (CS.LG) 2026-06-15

Learning the Context of Errors: Black-Box Online Adaptation of Time Series Foundation Models

arXiv:2606.14222v1 Announce Type: new Abstract: The rapid evolution of Time Series Foundation Models (TSFMs) has advanced zero-shot forecasting across diverse domains. Inspired by the current form of Large Language Models, future TSFMs may be offered as commercialized, closed-source API services. However, many existing online adaptation methods still rely on white-box access for parameter fine-tuning or gradient backpropagation. This paradigm mismatch raises a question: In black-box online adaptation for TSFMs, what should we learn? We answer this with an insight: the predictive errors of the base model are conditioned on both the input and output of the base model (i.e., the context of errors). To validate this insight, we propose ORCA (Online Residual Contextual Adaptation). We conduct extensive experiments across 5 state-of-the-art TSFMs and 8 datasets to demonstrate the effectiveness of our approach. Furthermore, through ablation studies, we quantitatively analyze the impact of different adapter learning hypotheses on the final adaptation performance in black-box online adaptation. Code available at https://github.com/Fifthky/ORCA.

21.
arXiv (CS.AI) 2026-06-19

TerraMind: Large-Scale Generative Multimodality for Earth Observation

arXiv:2504.11171v5 Announce Type: replace-cross Abstract: We present TerraMind, the first any-to-any generative, multimodal foundation model for Earth observation (EO). Unlike other multimodal models, TerraMind is pretrained on dual-scale representations combining both token-level and pixel-level data across modalities. On a token level, TerraMind encodes high-level contextual information to learn cross-modal relationships, while on a pixel level, TerraMind leverages fine-grained representations to capture critical spatial nuances. We pretrained TerraMind on nine geospatial modalities of a global, large-scale dataset. In this paper, we demonstrate that (i) TerraMind's dual-scale early fusion approach unlocks a range of zero-shot and few-shot applications for Earth observation, (ii) TerraMind introduces "Thinking-in-Modalities" (TiM) – the capability of generating additional artificial data during finetuning and inference to improve the model output – and (iii) TerraMind achieves beyond state-of-the-art performance in community-standard benchmarks for EO like PANGAEA. The pretraining dataset, the model weights, and our code are open-sourced under a permissive license.

22.
arXiv (CS.CV) 2026-06-25

RubricRL: Simple Generalizable Rewards for Text-to-Image Generation

Reinforcement learning (RL) has recently emerged as a promising approach for aligning text-to-image generative models with human preferences. A key challenge, however, lies in designing effective and interpretable rewards. Existing methods often rely on either composite metrics (e.g., CLIP, OCR, and realism scores) with fixed weights or a single scalar reward distilled from human preference models, which can limit interpretability and flexibility. We propose RubricRL, a simple and general framework for rubric-based reward design that offers greater interpretability, composability, and user control. Instead of using a black-box scalar signal, RubricRL dynamically constructs a structured rubric for each prompt–a decomposable checklist of fine-grained visual criteria such as object correctness, attribute accuracy, OCR fidelity, and realism–tailored to the input text. Each criterion is independently evaluated by a multimodal judge (e.g., o4-mini), and a prompt-adaptive weighting mechanism emphasizes the most relevant dimensions. This design not only produces interpretable and modular supervision signals for policy optimization (e.g., GRPO or PPO), but also enables users to directly adjust which aspects to reward or penalize. Experiments with an autoregressive text-to-image model demonstrate that RubricRL improves prompt faithfulness, visual detail, and generalizability, while offering a flexible and extensible foundation for interpretable RL alignment across text-to-image architectures.

23.
arXiv (CS.AI) 2026-06-25

Ramanujan Graph Rewiring with Non Negative Resistance Curvature

arXiv:2606.21333v2 Announce Type: replace-cross Abstract: Graph Neural Networks (GNNs) have emerged as a powerful paradigm for learning on graph-structured data by iteratively propagating and aggregating information across edges. However, conventional message passing schemes often suffer from over-squashing, whereby exponentially large neighborhoods are compressed into fixed-dimensional embeddings, impeding effective long-range dependency learning. In this work, we introduce Ramanujan Propagation, a graph rewiring strategy that leverages Ramanujan graphs to alleviate topological bottlenecks in GNNs. We first establish that suitably chosen Ramanujan graphs guarantee non-negative resistance curvature, which mitigates over-squashing and facilitates efficient information flow. We then propose an algorithmic framework to construct a Ramanujan rewired graph that preserves the local connectivity of the original graph. Our experiments demonstrate that our method outperforms nine state-of-the-art rewiring techniques. These results establish Ramanujan graphs as a rigorous structural prior for scalable, topology-aware message passing in GNNs.

24.
arXiv (CS.CL) 2026-06-12

MDForge: Agentic Molecular Dynamics Pipeline Design under Sparse Simulator Feedback

Molecular dynamics (MD) is the canonical in-silico method for atomistic molecular science, simulating molecular behavior from first-principle physics. Designing an MD pipeline for a new system requires substantial expert knowledge: running it on even one molecule is expensive, ruling out trial-and-error. We automate this expert pipeline-design process with an LLM agent. Unlike existing MD agents that orchestrate a predefined tool set, we treat pipeline design as open-ended code generation in which the agent's behavior is reshaped online by verbal reward. Specifically, we build MDForge, an LLM agent whose in-context update rule densifies the sparse reward via a multi-agent debate among physics experts. On three SAMPL host-guest binding free-energy benchmarks, MDForge automatically designs MD pipelines competitive with human experts. Deployed on a library of unseen candidate guests, its CB[7] pipeline discovers a novel binder that wet-lab competition NMR confirms is a high-affinity, picomolar CB[7] binder. Our data and code are available at https://github.com/Zehong-Wang/MDForge.

25.
arXiv (CS.AI) 2026-06-15

Learning What to Predict: Downstream-Guided Task Design for Continued Pretraining

arXiv:2601.22108v2 Announce Type: replace-cross Abstract: Continued pretraining is optimized with fixed self-supervised tasks but selected by downstream performance, creating a coarse feedback loop in which practitioners evaluate checkpoints, change data mixtures or objectives, and restart runs, while individual updates remain blind to target capabilities. We ask whether a small set of verifiable downstream examples can provide step-level feedback without directly supervising the learner. We introduce V-pretraining, which decouples a learner trained only with a self-supervised loss from a lightweight task designer that constructs targets or views for unlabeled batches. Given the current learner and batch, V-pretraining scores a candidate construction by predicting the first-order reduction in downstream loss after the induced self-supervised update. The designer maximizes this value; the learner then applies the update with targets or views detached, so downstream labels never update learner parameters. We instantiate V-pretraining as adaptive top-K soft targets for language modeling and learned views or masks for self-supervised vision. Across both modalities, V-pretraining improves target capabilities without degrading generalization. Under wall-clock-matched continued pretraining, it improves GSM8K Pass@1 for Qwen models using 1,024 GSM8K examples only as feedback, including a +7.4 point single-run gain for Qwen2.5-0.5B. In vision, it improves DINOv3 transfer to ADE20K semantic segmentation and NYUv2 depth estimation while preserving ImageNet linear accuracy, suggesting that feedback-guided task construction can improve target capabilities without collapsing general-purpose representations.