FlashSchNet: Fast and Accurate Coarse-Grained Neural Network Molecular Dynamics

Graph neural network (GNN) potentials such as SchNet improve the accuracy and transferability of molecular dynamics (MD) simulation by learning many-body interactions, but remain slower than classical force fields due to fragmented kernels and memory-bound pipelines that underutilize GPUs. We show that a missing principle is making GNN-MD IO-aware, carefully accounting for reads and writes between GPU high-bandwidth memory (HBM) and on-chip SRAM. We present FlashSchNet, an efficient and accurate IO-aware SchNet-style GNN-MD framework built on four techniques: (1) flash radial basis, which fuses pairwise distance computation, Gaussian basis expansion, and cosine envelope into a single tiled pass, computing each distance once and reusing it across all basis functions; (2) flash message passing, which fuses cutoff, neighbor gather, filter multiplication, and reduction to avoid materializing edge tensors in HBM; (3) flash aggregation, which reformulates scatter-add via CSR segment reduce, reducing atomic writes by a factor of feature dimension and enabling contention-free accumulation in both forward and backward passes; (4) channel-wise 16-bit quantization that exploits the low per-channel dynamic range in SchNet MLP weights to further improve throughput with negligible accuracy loss. On a single NVIDIA RTX PRO 6000, FlashSchNet achieves 1000 ns/day aggregate simulation throughput over 64 parallel replicas on coarse-grained (CG) protein containing 269 beads (6.5x faster than CGSchNet baseline with 80% reduction of peak memory), surpassing classical force fields (e.g. MARTINI) while retaining SchNet-level accuracy and transferability.

NeuroCanvas: VLLM-Powered Robust Seizure Detection by Reformulating Multichannel EEG as Image

Accurate and timely seizure detection from Electroencephalography (EEG) is critical for clinical intervention, yet manual review of long-term recordings is labor-intensive. Recent efforts to encode EEG signals into large language models (LLMs) show promise in handling neural signals across diverse patients, but two significant challenges remain: (1) multi-channel heterogeneity, as seizure-relevant information varies substantially across EEG channels, and (2) computing inefficiency, as the EEG signals need to be encoded into a massive number of tokens for the prediction. To address these issues, we draw the EEG signal and propose the novel NeuroCanvas framework. Specifically, NeuroCanvas consists of two modules: (i) The Entropy-guided Channel Selector (ECS) selects the seizure-relevant channels input to LLM and (ii) the following Canvas of Neuron Signal (CNS) converts selected multi-channel heterogeneous EEG signals into structured visual representations. The ECS module alleviates the multi-channel heterogeneity issue, and the CNS uses compact visual tokens to represent the EEG signals that improve the computing efficiency. We evaluate NeuroCanvas across multiple seizure detection datasets, demonstrating a significant improvement of $20\%$ in F1 score and reductions of $88\%$ in inference latency. These results highlight NeuroCanvas as a scalable and effective solution for real-time and resource-efficient seizure detection in clinical practice.The code will be released at https://github.com/Yanchen30247/seizure_detect.

TMS: Trajectory-Mixed Supervision for Reward-Free, On-Policy SFT

Reinforcement Learning (RL) and Supervised Fine-Tuning (SFT) are the two dominant paradigms for enhancing Large Language Model (LLM) performance on downstream tasks. While RL generally preserves broader model capabilities (retention) better than SFT, it comes with significant costs: complex reward engineering, instability, and expensive on-policy sampling. In contrast, SFT is efficient but brittle, often suffering from catastrophic forgetting due to $\textbf{Supervision Mismatch}$: the divergence between the model's evolving policy and static training labels. We address this trade-off with $\textbf{Trajectory-Mixed Supervision (TMS)}$, a reward-free framework that approximates the on-policy benefits of RL by creating a dynamic curriculum from the model's own historical checkpoints. TMS minimizes $\textit{Policy-Label Divergence (PLD)}$, preventing the mode collapse that drives forgetting in standard SFT. Experiments across reasoning (MATH, GSM8K) and instruction-following benchmarks demonstrate that TMS effectively shifts the accuracy--retention Pareto frontier. While RL remains the gold standard for retention, TMS significantly outperforms standard and iterative SFT, bridging the gap to RL without requiring reward models or verifiers. Mechanistic analysis confirms that PLD drift accurately predicts forgetting and that TMS successfully mitigates this drift.

Dynamic Mix Precision Routing for Efficient Multi-step LLM Interaction

Large language models (LLM) achieve strong performance in long-horizon decision-making tasks through multi-step interaction and reasoning at test time. While practitioners commonly believe a higher task success rate necessitates the use of a larger and stronger LLM model, multi-step interaction with a large LLM incurs prohibitive inference cost. To address this problem, we explore the use of low-precision quantized LLM in the long-horizon decision-making process. Based on the observation of diverse sensitivities among interaction steps, we propose a dynamic mix-precision routing framework that adaptively selects between high-precision and low-precision LLMs at each decision step. The router is trained via a two-stage pipeline, consisting of KL-divergence-based supervised learning that identifies precision-sensitive steps, followed by Group-Relative Policy Optimization (GRPO) to further improve task success rates. Experiments on ALFWorld demonstrate that our approach achieves a great improvement on accuracy-cost trade-off over single-precision baselines and heuristic routing methods.

Geometry- and Relation-Aware Diffusion for EEG Super-Resolution

Recent electroencephalography (EEG) spatial super-resolution (SR) methods, while showing improved quality by either directly predicting missing signals from visible channels or adapting latent diffusion-based generative modeling to temporal data, often lack awareness of physiological spatial structure, thereby constraining spatial generation performance. To address this issue, we introduce TopoDiff, a geometry- and relation-aware diffusion model for EEG spatial super-resolution. Inspired by how human experts interpret spatial EEG patterns, TopoDiff incorporates topology-aware image embeddings derived from EEG topographic representations to provide global geometric context for spatial generation, together with a dynamic channel-relation graph that encodes inter-electrode relationships and evolves with temporal dynamics. This design yields a spatially grounded EEG spatial super-resolution framework with consistent performance improvements. Across multiple EEG datasets spanning diverse applications, including SEED/SEED-IV for emotion recognition, PhysioNet motor imagery (MI/MM), and TUSZ for seizure detection, our method achieves substantial gains in generation fidelity and leads to notable improvements in downstream EEG task performance.

Towards Building Non-Fine-Tunable Foundation Models

Open-sourcing foundation models (FMs) enables broad reuse but also exposes model trainers to economic and safety risks from unrestricted downstream fine-tuning. We address this problem by building non-fine-tunable foundation models: models that remain broadly usable in their released form while yielding limited adaptation gains under task-agnostic unauthorized fine-tuning. We propose Private Mask Pre-Training (PMP), a pre-training framework that concentrates representation learning into a sparse subnetwork identified early in training. The binary mask defining this subnetwork is kept private, and only the final dense weights are released. This forces unauthorized fine-tuning without access to the mask to update parameters misaligned with pretraining subspace, inducing an intrinsic mismatch between the fine-tuning objective and the pre-training geometry. We provide theoretical analysis showing that this mismatch destabilizes gradient-based adaptation and bounds fine-tuning gains. Empirical results on large language models demonstrating that PMP preserves base model performance while consistently degrading unauthorized fine-tuning across a wide range of downstream tasks, with the strength of non-fine-tunability controlled by the mask ratio.

A Space-Time Transformer for Precipitation Forecasting

Meteorological agencies around the world rely on real-time flood guidance to issue live-saving advisories and warnings. For decades traditional numerical weather prediction (NWP) models have been state-of-the-art for precipitation forecasting. However, physically-parameterized models suffer from a few core limitations: first, solving PDEs to resolve atmospheric dynamics is computationally demanding, and second, these methods degrade in performance at nowcasting timescales (i.e., 0-4 hour lead-times). Motivated by these shortcomings, recent work proposes AI-weather prediction (AI-WP) alternatives that learn to emulate analysis data with neural networks. While these data-driven approaches have enjoyed enormous success across diverse spatial and temporal resolutions, applications of video-understanding architectures for weather forecasting remain underexplored. To address these gaps, we propose SaTformer: a video transformer built on full space-time attention that skillfully forecasts extreme precipitation from satellite radiances. Along with our novel architecture, we introduce techniques to tame long-tailed precipitation datasets. Namely, we reformulate precipitation regression into a classification problem, and employ a class-weighted loss to address label imbalances. Our model scored first place on the NeurIPS Weather4Cast 2025 Cumulative Rainfall challenge. Code and model weights are available: https://github.com/leharris3/satformer

OR-R1: Automating Modeling and Solving of Operations Research Optimization Problem via Test-Time Reinforcement Learning

Optimization modeling and solving are fundamental to the application of Operations Research (OR) in real-world decision making, yet the process of translating natural language problem descriptions into formal models and solver code remains highly expertise intensive. While recent advances in large language models (LLMs) have opened new opportunities for automation, the generalization ability and data efficiency of existing LLM-based methods are still limited, asmost require vast amounts of annotated or synthetic data, resulting in high costs and scalability barriers. In this work, we present OR-R1, a data-efficient training framework for automated optimization modeling and solving. OR-R1 first employs supervised fine-tuning (SFT) to help the model acquire the essential reasoning patterns for problem formulation and code generation from limited labeled data. In addition, it improves the capability and consistency through Test-Time Group Relative Policy Optimization (TGRPO). This two-stage design enables OR-R1 to leverage both scarce labeled and abundant unlabeled data for effective learning. Experiments show that OR-R1 achieves state-of-the-art performance with an average solving accuracy of $67.7\%$, using only $1/10$ the synthetic data required by prior methods such as ORLM, exceeding ORLM's solving accuracy by up to $4.2\%$. Remarkably, OR-R1 outperforms ORLM by over $2.4\%$ with just $100$ synthetic samples. Furthermore, TGRPO contributes an additional $3.1\%-6.4\%$ improvement in accuracy, significantly narrowing the gap between single-attempt (Pass@1) and multi-attempt (Pass@8) performance from $13\%$ to $7\%$. Extensive evaluations across diverse real-world benchmarks demonstrate that OR-R1 provides a robust, scalable, and cost-effective solution for automated OR optimization problem modeling and solving, lowering the expertise and data barriers for industrial OR applications.

Beyond Redundancy: Diverse and Specialized Multi-Expert Sparse Autoencoder

Sparse autoencoders (SAEs) have emerged as a powerful tool for interpreting large language models (LLMs) by decomposing token activations into combinations of human-understandable features. While SAEs provide crucial insights into LLM explanations, their practical adoption faces a fundamental challenge: better interpretability demands that SAEs' hidden layers have high dimensionality to satisfy sparsity constraints, resulting in prohibitive training and inference costs. Recent Mixture of Experts (MoE) approaches attempt to address this by partitioning SAEs into narrower expert networks with gated activation, thereby reducing computation. In a well-designed MoE, each expert should focus on learning a distinct set of features. However, we identify a \textit{critical limitation} in MoE-SAE: Experts often fail to specialize, which means they frequently learn overlapping or identical features. To deal with it, we propose two key innovations: (1) Multiple Expert Activation that simultaneously engages semantically weighted expert subsets to encourage specialization, and (2) Feature Scaling that enhances diversity through adaptive high-frequency scaling. Experiments demonstrate a 24\% lower reconstruction error and a 99\% reduction in feature redundancy compared to existing MoE-SAE methods. This work bridges the interpretability-efficiency gap in LLM analysis, allowing transparent model inspection without compromising computational feasibility.

Metacognitive Self-Correction for Multi-Agent System via Prototype-Guided Next-Execution Reconstruction

Large Language Model based multi-agent systems (MAS) excel at collaborative problem solving but remain brittle to cascading errors: a single faulty step can propagate across agents and disrupt the trajectory. In this paper, we present MASC, a metacognitive framework that endows MAS with real-time, unsupervised, step-level error detection and self-correction. MASC rethinks detection as history-conditioned anomaly scoring via two complementary designs: (1) Next-Execution Reconstruction, which predicts the embedding of the next step from the query and interaction history to capture causal consistency, and (2) Prototype-Guided Enhancement, which learns a prototype prior over normal-step embeddings and uses it to stabilize reconstruction and anomaly scoring under sparse context (e.g., early steps). When an anomaly step is flagged, MASC triggers a correction agent to revise the acting agent's output before information flows downstream. On the Who&When benchmark, MASC consistently outperforms all baselines, improving step-level error detection by up to 8.47% AUC-ROC ; When plugged into diverse MAS frameworks, it delivers consistent end-to-end gains across architectures, confirming that our metacognitive monitoring and targeted correction can mitigate error propagation with minimal overhead.