A Density-Matrix Framework for Electronic-Structure Analysis of Functional-Group and Salt Effects in Lithium-Metal Electrolytes

The reactivity of lithium-metal electrolytes arises from the interplay of molecular functional groups, Li$^+$ solvation, and salt-anion participation. This interplay operates through the redistribution of electron density across donor, anion, and cation centers, which is most directly read out from the electronic structure resolved in space. Quantum-chemical calculations deliver such readouts faithfully, yet become computationally demanding across this multidimensional design space, and machine-learning electronic-structure models seldom cover chemically diverse solvation shells or electrolyte-relevant readouts. Here, we present a density-matrix-centered AI platform (EMolStudio) for electronic-structure prediction and analysis. Its workflow integrates molecular functionalization, explicit Li$^+$ first-shell assembly, density-matrix prediction with idempotency projection, and readouts of frontier orbitals, electrostatic potential, Li$^+$-donor bond order, and electron localization. We apply EMolStudio to 163,655 functionalized molecules and 22,500 explicit Li$^+$ first-shell clusters across four lithium salts. We find that 1) at the molecular scale, functionalization distinguishes CO$_2$Me, CN, F/CF$_3$, and sulfonyl groups by chemically distinct changes in frontier levels, electrostatic potential, and Li$^+$-donor contact, consistent with $π^*$-acceptor, inductive, and polarization contributions, with sublinear accumulation at higher degrees of functionalization; 2) in explicit solvation shells, anion identity reshapes frontier-orbital localization: LiTDI anchors the HOMO on the anion across the entire library, whereas LiDFOB pairs an anion-hosted HOMO with strongly functional-group-dependent LUMO hosting. EMolStudio thereby translates functional-group and salt choices into electronic-structure hypotheses relevant to lithium-bond formation, desolvation, and interphase reactions.

PReM: Learning What to Preserve and When to Refresh for Context Compression

Efficient long-context inference is not only about reducing memory cost, but also about keeping useful contextual evidence accessible as generation proceeds. However, existing compression-oriented approaches, such as key-value (KV) cache compression and context compression, often either make an early decision about which contextual information to keep or rely on an external compressor. Such designs make it difficult to adapt the compressed context to the evidence needed by later reasoning steps. This paper introduces PReM (Preserve and Refresh Memory), a context-compression framework that maintains the long context as the model's internal layer-wise KV memory and learns what to preserve and when to refresh it. Specifically, PReM uses a dedicated memory layer to make memory-selection decisions, and a special memory token <m> to trigger refreshes during generation. To train this behavior, PReM introduces Phase-Separated Refresh Training, aligning memory selection with memory-conditioned generation while preserving continuity across refreshes. Experiments with 32K-token contexts show that PReM outperforms strong baselines under both 16x and 32x compression, while maintaining a favorable balance between answer quality and inference efficiency.

Uncertainty-Aware Reward Modeling for Stable RLHF

Reinforcement learning from human feedback (RLHF) aligns large language models by training reward models on preference data and optimizing policies to maximize predicted rewards. However, this pipeline faces two fundamental challenges: (1) reward models cannot signal when their predictions are unreliable, since they usually act as deterministic point estimators; and (2) modern group-based policy optimization can amplify unreliable reward signals, as exemplified by GRPO's uniform treatment of rewards during advantage computation. As policies explore increasingly diverse responses, these two limitations create a critical vulnerability: unreliable reward estimates may be granted disproportionate influence, triggering severe reward hacking. We propose Uncertainty-Aware Reward Modeling (UARM), which equips reward models with calibrated uncertainty via quantile-based conformal prediction and reweights GRPO advantages through heteroscedastic variance decomposition. Experiments across HelpSteer, UltraFeedback, and PKU-SafeRLHF demonstrate that UARM significantly improves reward model calibration, reduces reward hacking, and enhances downstream alignment quality compared to standard GRPO and uncertainty-agnostic baselines.

OmniThoughtVis: A Scalable Distillation Pipeline for Deployable Multimodal Reasoning Models

Recent multimodal large language models (MLLMs) have shown strong chain-of-thought (CoT) reasoning ability on vision-language tasks, but their direct deployment in real-world systems is often limited by latency and resource constraints. In practice, smaller MLLMs are preferred for online serving, yet their reasoning performance is bottlenecked by the lack of large-scale, high-quality multimodal CoT supervision. In this paper, we present OmniThoughtVis, a scalable data curation and distillation pipeline for transferring multimodal reasoning capabilities from high-capacity teacher models to smaller, deployment-oriented MLLMs. Starting from a diverse open-source seed pool, our pipeline generates structured CoT traces and performs joint annotation of reasoning difficulty, answer quality, and semantic task tags. To maintain data quality at scale, we combine rule-based filtering, difficulty-aware selection, and tag-based diversity sampling, resulting in a curated corpus of 1.8M samples that supports controllable subset construction for downstream training. We use OmniThoughtVis to distill Qwen3-VL models from 2B to 8B parameters and evaluate them on nine multimodal reasoning benchmarks. The resulting distilled models show consistent gains across model scales, including improvements of up to +16.8 points on MathVerse and +5.6 points on MMMU-Pro for the 4B model. Notably, the distilled 4B model matches or surpasses the undistilled 8B baseline on several tasks, highlighting the practical value of scalable reasoning distillation for deployment-oriented MLLMs.

Optimal Transport for LLM Reward Modeling from Noisy Preference

Reward models are fundamental to Reinforcement Learning from Human Feedback (RLHF), yet real-world datasets are inevitably corrupted by noisy preference. Conventional training objectives tend to overfit these errors, while existing denoising approaches often rely on homogeneous noise assumptions that fail to capture the complexity of linguistic preferences. To handle these challenges, we propose SelectiveRM, a framework grounded in optimal transport. We first devise a Joint Consistency Discrepancy to align the distribution of model predictions with preference data. Furthermore, to address the limitation of strict mass conservation which compels the model to fit outliers, we incorporate a Mass Relaxation mechanism via partial transport. This enables the autonomous exclusion of samples with noisy preference that contradict semantic consistency. Theoretically, we demonstrate that SelectiveRM optimizes a tighter upper bound on the unobserved clean risk. Extensive experiments validate that our approach significantly outperforms state-of-the-art baselines across diverse benchmarks.

Meta-LegNet: A Transferable and Interpretable Framework for Surface Adsorption Prediction via Self-Defined Adsorption-Environment Learning

A central challenge in computational catalysis is the identification of low-energy and chemically plausible adsorption configurations, as these directly affect adsorption energies, reaction pathways, and catalytic performance. Existing approaches generally rely on enumerating candidate adsorption sites followed by iterative refinement through density functional theory calculations or machine-learning-based relaxations. However, such workflows remain computationally expensive and are difficult to scale to complex surfaces or multi-adsorbate systems. Here, we introduce Meta-LegNet, a graph learning framework that combines SE(3)-equivariant atom-level message passing with voxel-based multiscale aggregation and cross-domain meta-learning to learn transferable representations of local adsorption environments across diverse catalyst--adsorbate systems. Rather than following a conventional regression-only paradigm, Meta-LegNet encodes local chemical environments using invariant radial features and equivariant directional information, and further incorporates broader structural context through coordinate-frame voxel pooling, assignment-based upsampling, and gated feature fusion. The resulting local-global decomposition produces atom-resolved attribution maps, which are processed to identify adsorption-relevant local environments in an interpretable manner. Based on the learned representations, we further construct an adsorption-environment database and develop a template-matching strategy to propose likely adsorption sites on previously unexplored surfaces without exhaustive site enumeration. Overall, our results suggest that learning transferable adsorption environments provides an accurate, interpretable, and practical route for accelerating catalyst screening.

Beyond Dense Connectivity: Explicit Sparsity for Scalable Recommendation

Recent progress in scaling large models has motivated recommender systems to increase model depth and capacity to better leverage massive behavioral data. However, recommendation inputs are high-dimensional and extremely sparse, and simply scaling dense backbones (e.g., deep MLPs) often yields diminishing returns or even performance degradation. Our analysis of industrial CTR models reveals a phenomenon of implicit connection sparsity: most learned connection weights tend towards zero, while only a small fraction remain prominent. This indicates a structural mismatch between dense connectivity and sparse recommendation data; by compelling the model to process vast low-utility connections instead of valid signals, the dense architecture itself becomes the primary bottleneck to effective pattern modeling. We propose \textbf{SSR} (Explicit \textbf{S}parsity for \textbf{S}calable \textbf{R}ecommendation), a framework that incorporates sparsity explicitly into the architecture. SSR employs a multi-view "filter-then-fuse" mechanism, decomposing inputs into parallel views for dimension-level sparse filtering followed by dense fusion. Specifically, we realize the sparsity via two strategies: a Static Random Filter that achieves efficient structural sparsity via fixed dimension subsets, and Iterative Competitive Sparse (ICS), a differentiable dynamic mechanism that employs bio-inspired competition to adaptively retain high-response dimensions. Experiments on three public datasets and a billion-scale industrial dataset from AliExpress (a global e-commerce platform) show that SSR outperforms state-of-the-art baselines under similar budgets. Crucially, SSR exhibits superior scalability, delivering continuous performance gains where dense models saturate.

Toward Optimal Sampling Rate Selection and Unbiased Classification for Precise Animal Activity Recognition

With the rapid advancements in deep learning techniques, wearable sensor-aided animal activity recognition (AAR) has demonstrated promising performance, thereby improving livestock management efficiency as well as animal health and welfare monitoring. However, existing research often prioritizes overall performance, overlooking the fact that classification accuracies for specific animal behavioral categories may remain unsatisfactory. This issue typically stems from suboptimal sampling rates or class imbalance problems. To address these challenges and achieve high classification accuracy across all individual behaviors in farm animals, we propose a novel Individual-Behavior-Aware Network (IBA-Net). This network enhances the recognition of each specific behavior by simultaneously customizing features and calibrating the classifier. Specifically, considering that different behaviors require varying sampling rates to achieve optimal performance, we design a Mixture-of-Experts (MoE)-based Feature Customization (MFC) module. This module adaptively fuses data from multiple sampling rates, capturing customized features tailored to various animal behaviors. Additionally, to mitigate classifier bias toward majority classes caused by class imbalance, we develop a Neural Collapse-driven Classifier Calibration (NC3) module. This module introduces a fixed equiangular tight frame (ETF) classifier during the classification stage, maximizing the angles between pair-wise classifier vectors and thereby improving the classification performance for minority classes. To validate the effectiveness of IBA-Net, we conducted experiments on three public datasets covering goat, cattle, and horse activity recognition. The results demonstrate that our method consistently outperforms existing approaches across all datasets.

GateSID: Adaptive Gating for Semantic-Collaborative Alignment in Cold-Start Recommendation

In cold-start scenarios, the scarcity of collaborative signals for new items exacerbates the Matthew effect, which undermines platform diversity and remains a persistent challenge in real-world recommender systems. Existing methods typically enhance collaborative signals with semantic information, but they often suffer from a collaborative-semantic tradeoff: collaborative signals are effective for popular items but unreliable for cold-start items, whereas over-reliance on semantic information may obscure meaningful collaborative differences. To address this issue, we propose GateSID, a framework that uses an adaptive gating network to dynamically balance semantic and collaborative signals according to item maturity. Specifically, we first discretize multimodal features into hierarchical Semantic IDs using Residual Quantized VAE. Building on this representation, we design two key components: (1) Gating-Fused Shared Attention, which fuses intra-modal attention distributions with item-level gating weights derived from embeddings and statistical features; and (2) Gate-Regulated Contrastive Alignment, which adaptively calibrates cross-modal alignment, enforcing stronger semantic-behavior consistency for cold-start items while relaxing the constraint for popular items to preserve reliable collaborative signals. Extensive offline experiments on large-scale industrial datasets demonstrate that GateSID consistently outperforms strong baselines. Online A/B tests further confirm its practical value, yielding +2.6% GMV, +1.1% CTR, and +1.6% orders with less than 5 ms additional latency.

ImplicitRM: Unbiased Reward Modeling from Implicit Preference Data for LLM alignment

Reward modeling represents a long-standing challenge in reinforcement learning from human feedback (RLHF) for aligning language models. Current reward modeling is heavily contingent upon experimental feedback data with high collection costs. In this work, we study \textit{implicit reward modeling} -- learning reward models from implicit human feedback (e.g., clicks and copies) -- as a cost-effective alternative. We identify two fundamental challenges in implicit reward modeling: (1) Implicit preference data lacks definitive negative samples, which makes standard positive-negative classification methods inapplicable; (2) Implicit preference data suffers from user preference bias, where different responses have different propensities to elicit user feedback actions, which exacerbates the difficulty of distinguishing definitive negative samples. To address these challenges, we propose ImplicitRM, which aims to learn unbiased reward models from implicit preference data. ImplicitRM stratifies training samples into four latent groups via a stratification model. Building on this, it derives a learning objective through likelihood maximization, which we prove is theoretically unbiased, effectively resolving both challenges. Experiments demonstrate that ImplicitRM learns accurate reward models across implicit preference datasets. Code is available on our project website.