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Wentao Li

Publications and source records attributed to Wentao Li.

At least 19 recordsLinked to original sources
arXiv2026

SciFigure2Code: An AI-Reconstructed Benchmark for Scientific Figure-to-Code

Scientific figures are the interface through which research claims are inspected and reused, but final published panels rarely expose the data or plotting code that produced them. Recovering this hidden provenance from pixels is therefore underdetermined. We introduce SciFigure2Code, an AI-reconstructed benchmark that instead evaluates presentation recovery: generating editable Python programs that preserve how a scientific panel is arranged and read. Role-specialized Codex agents generate, execute, visually refine, and audit silver-standard presentation programs that capture geometry, visual hierarchy, encodings, annotations, and typography without claiming to recover original measurements or author source code. This reconstruction-and-audit protocol turns final published panels into auditable reference packages; the resulting resource contains 6,740 reviewed panels and SciFigureBench, a balanced 337-panel test set across 31 chart subtypes, five domains, and three complexity levels. Across 14 zero-shot models in image-only and caption-assisted settings, execution, multi-component layouts, axes, legends, and scientific labels remain weak. Claude Opus 4.7 achieves the highest image-only Overall score, Claude Opus 4.6 leads caption-assisted reconstruction, and two-stage plan-then-code prompting improves Overall for all four tested models. SciFigure2Code provides an auditable testbed for agents that construct editable, visually faithful scientific figure presentations.

cs.CV↗
arXiv2026

Text-guided flow matching enables sample-efficient crystal structure generation

Crystal generators can now propose periodic structures, but their control interfaces remain poorly matched to the mixed descriptors used in materials design. Text provides a compact way to combine composition, symmetry, prototype and property cues, yet it has not been clear whether such information can steer flow-based crystal generation. Here we introduce TFMat, a text-conditioned flow-matching framework that uses structured materials language as a semantic prior for a CrystalFlow generator. Across Perov-5, Carbon-24 and MP-20 crystal structure prediction benchmarks, TFMat improves one-candidate match rates over CrystalFlow and reaches a 92.04% MP-20 match rate with 20 candidates; in de novo generation, it improves element-count and density distribution alignment while retaining coarse property consistency in composition-selected outputs. These results position structured text as an inspectable control layer for translating human-readable materials intent into candidate crystals for downstream simulation and validation.

cond-mat.mtrl-sci↗
arXiv2026

CoMPASS: Collaborative Molecular Property Prediction via Adaptive Small-Large Model Synergy

Accurate molecular property prediction requires both statistical reliability and chemical reasoning. Graph neural networks can be calibrated directly on labeled assays but remain limited by the coverage of their training data. Large language models (LLMs) can compare molecular evidence and articulate chemical rationales, yet are unreliable as standalone quantitative predictors. The central challenge is therefore to determine when an LLM should influence a calibrated model and by how much. Here we present CoMPASS, a retrieval-calibrated framework for small-large model collaboration. CoMPASS retains a graph attention network (GAT) as the predictive anchor, retrieves locally relevant training molecules, provides attention-grounded evidence to an LLM, and converts its proposal into a bounded correction through an agreement-aware gate. Across six classification and two regression benchmarks, CoMPASS improves the GAT anchor in regions of correctable uncertainty while limiting LLM intervention in high-confidence regimes. Ablations show that the gains arise from validation-calibrated retrieval and bounded fusion rather than prompting alone. These results suggest that generative reasoning should augment calibrated prediction through evidence-grounded, controlled corrections rather than direct output replacement. Code is available at https://github.com/littlepeachs/CoMPASS.

cs.LG↗
arXiv2026

Learning Materials Properties from Scarce Labels and Unlabeled Crystals

Learning materials properties from scarce labels and unlabeled crystals is a central challenge for data-driven materials discovery. We present SemiMat, a controlled benchmark for semi-supervised materials property regression, and MatRank, a reliability-weighted objective for continuous pseudo-label uncertainty. SemiMat fixes labeled and unlabeled crystal inputs, graph-backbone interfaces, validation-only checkpoint selection, held-out test reporting, normalized MAE (NMAE), and method-rank summaries across six scarce-label tasks, four graph backbones, and five predefined split runs. MatRank builds pseudo-targets from labeled anchors, weights them by local reliability and weak-prediction agreement, trains weak and strong graph views consistently, and adds ranking signals so that unlabeled crystals shape both values and candidate order. Across the retained 24 backbone-task blocks, one fixed MatRank objective gives the lowest aggregate held-out test NMAE (0.896) and best average method rank (2.208). The component, OOD, and generated-pool diagnostics identify where the gain is reliable and where further screening evaluation remains necessary. Code is available at https://github.com/littlepeachs/SemiMat.

cs.LG↗
arXiv2026

Dynamically driven collapse of a thermally stable accretion disk in a nova-like system

While standard disk instability theory predicts thermal-steady, outburst-free disks in nova-like variables due to their high mass transfer rates, mass transfer variations are prevailingly invoked to explain the occasional flaring/fading phenomena observed in these systems. Here we report the observational evidence for a dynamical collapse of a thermally stable accretion disk, captured serendipitously by TESS during a fading episode of the VY Scl-type nova-like system MASTER OT J072703.91-631952.8, and traced by the emergence of an unusual negative superhump that evolves toward its orbital frequency. Simultaneously, the system underwent an anomalous eruptive event featuring a remarkably symmetric 45-day light-curve profile, indicative of a mild energy-release mechanism fundamentally distinct from documented eruptive events in cataclysmic variables. Notably, the concurrence of the eruption and the disk collapse is difficult to reconcile with the paradigm of mass transfer variations: the eruption implies enhanced mass transfer, whereas the disk collapse indicates a decline. The morphological disk evolution over $\sim 700$ days, characterized by both negative and positive superhumps, indicates a transition from a circular disk to an eccentric disk, followed by a tilted state and ultimately a minimal disk configuration. This evolutionary sequence provides evidence for a previously unrecognized dynamics-driven cycle operating in the thermally stable accretion disk of a VY Scl-type nova-like star.

astro-ph.SR↗
arXiv2026

HRNN: A Hybrid Graph Index for Approximate Reverse k-Nearest Neighbor Search on High-Dimensional Vectors

Reverse k-nearest neighbor (RkNN) search returns all data points that regard a query vector as one of their k-nearest neighbors (kNNs). Existing RkNN methods typically follow a filter-and-verification framework: vectors near the query vector are first collected as candidates and then verified against their kNN-radius (i.e., the distance to their k-th nearest neighbor). However, existing methods face two key limitations in high-dimensional spaces. First, nearby vectors often do not belong to the query's true RkNN set, resulting in excessive candidate expansion overhead. Second, existing methods compute kNN-radius online during verification, incurring substantial query-processing cost. To address these limitations, we propose HRNN, a hybrid graph index for approximate RkNN search. (1) Rather than directly treating nearby vectors as RkNN candidates, HRNN uses them as proxy points based on the assumption that a query's RkNN results can often be discovered through the RkNN results of its nearby vectors. (2) To reduce verification cost, HRNN materializes high-fidelity kNN-radius offline, eliminating expensive online reconstruction while preserving accuracy. HRNN combines a navigation graph, a ranked KNN graph, and reverse-neighbor lists into a hybrid index that supports efficient proxy retrieval, candidate generation, and kNN-radius access. We also develop efficient index construction and append-only maintenance algorithms. Extensive experiments show that HRNN consistently outperforms existing methods, achieving up to one order of magnitude higher throughput. Moreover, HRNN scales to datasets containing up to 10 million high-dimensional vectors while supporting efficient dynamic index maintenance.

cs.DB↗
arXiv2026

DPA4: Pushing the Accuracy-Cost Frontier of Interatomic Potentials with EMFA SO(2) Convolution

Machine-learning interatomic potentials now approach quantum-mechanical accuracy, but the most expressive equivariant architectures are costly to evaluate, and the leading ones depend on auxiliary denoising or direct-force pretraining. We introduce DPA4, an SE(3)-equivariant architecture spanning six size classes from 0.48 to 25 million parameters and reaching the accuracy of the strongest published models at several-fold to an order-of-magnitude higher inference throughput. Its convolution couples edge and node features across all angular degrees in an edge-local frame, and its Wigner bilinear nonlinearity is universal in its full form and, on an exact quadrature grid, equivariant to machine precision. On Matbench Discovery, DPA4 leads every ranked metric, and every variant evaluated lies on the accuracy--throughput Pareto frontier of the compliant leaderboard. DPA4-Pro attains the lowest energy error on OMat24 and lower total-energy and force errors than the strongest conservative baseline on the OMol25 composition-validation split. All variants are trained through the conservative energy-gradient path alone, made practical by a threefold-faster compiled implementation. DPA4 thus brings leaderboard-class accuracy within the routine compute budgets of molecular-dynamics and materials-screening workflows, for both inorganic crystals and organic molecules.

physics.chem-ph↗
arXiv2026

E2E: Efficient Filtered AKNN Search via Adaptive Termination

Approximate k-Nearest Neighbor (AKNN) search is widely used in vector databases. When vectors carry additional attributes (e.g., labels or numerical values), filtered AKNN search retrieves the nearest vectors to a query vector under attribute constraints. Most existing methods use a fixed termination condition, searching the entire index while respecting attribute filters. However, this leads to substantial redundant computations, since different queries require different amounts of search effort, and thus misses early termination opportunities for easy queries. This paper proposes a lightweight model to estimate the search cost of filtered AKNN queries and enable adaptive termination: For easy queries, the search stops early to reduce latency, while for hard queries, it continues longer to preserve accuracy. The key challenge is accurate cost prediction under attribute filters. To address this, we show that information collected during an early probing phase (e.g., attribute distributions and intermediate distance statistics) can effectively predict the overall search cost. Experiments on six real-world datasets demonstrate 1.1-3.7 speedup over state-of-the-art baselines at 95% recall, while maintaining search accuracy.

cs.DB↗
arXiv2026

DriftingMol: Decoder-Coupled Drift for One-Pass Property-Conditional Molecular Generation

Property-conditional molecular generation should produce valid, diverse molecules while responding to continuous target values at low sampling cost. We introduce DriftingMol, a two-stage framework that adapts drifting models to a SELFIES latent molecular space. A frozen SELFIES beta-VAE provides the latent space, and the hidden representation of its decoder serves as the drift feature map. In decoder-coupled drift, decoder weights remain fixed, but drift gradients are backpropagated through the decoder feature map to a DiT generator, inducing a pullback metric aligned with molecular decoding. On ZINC250K, the default setting achieves QED Spearman correlation 0.493 with 94.7% uniqueness, while the strongest decoder-coupled condition reaches 0.510. Under protocol-matched four-property conditioning, decoder-coupled drift reaches mean Spearman correlation up to 0.598. Across 15 controlled variants, models that preserve the gradient path through decoder features achieve higher correlations than the tested latent-space, random-feature, and external-feature drift variants, while detached or stop-gradient decoder controls yield near-zero QED correlation and very low uniqueness. These results indicate that decoder-coupled drift is a useful low-cost mechanism for property-biased molecular generation, requiring one generator evaluation and one frozen decoder pass.

cs.LG↗
arXiv2026

CubeGraph: Efficient Retrieval-Augmented Generation for Spatial and Temporal Data

Hybrid queries combining high-dimensional vector similarity search with spatio-temporal filters are increasingly critical for modern retrieval-augmented generation (RAG) systems. Existing systems typically handle these workloads by nesting vector indices within low-dimensional spatial structures, such as R-trees. However, this decoupled architecture fragments the vector space, forcing the query engine to invoke multiple disjoint sub-indices per query. This fragmentation destroys graph routing connectivity, incurs severe traversal overhead, and struggles to optimize for complex spatial boundaries. In this paper, we propose CubeGraph, a novel indexing framework designed to natively integrate vector search with arbitrary spatial constraints. CubeGraph partitions the spatial domain using a hierarchical grid, maintaining modular vector graphs within each cell. During query execution, CubeGraph dynamically stitches together adjacent cube-level indices on the fly whenever their spatial cells intersect with the query filter. This dynamic graph integration restores global connectivity, enabling a unified, single-pass nearest-neighbor traversal that eliminates the overhead of fragmented sub-index invocations. Extensive evaluations on real-world datasets demonstrate that CubeGraph significantly outperforms state-of-the-art baselines, offering superior query execution performance, scalability, and flexibility for complex hybrid workloads.

cs.DB↗
arXiv2026

Green-Red Watermarking for Recommender Systems

The widespread open-sourcing of advanced recommendation algorithms and the rising threat of model extraction attacks have made safeguarding the intellectual property of recommender systems an imperative task. While watermarking serves as a potent defense, existing methods primarily rely on forcing models to memorize pre-defined interaction patterns. Such memorization-based approaches often require excessive synthetic data injection and are vulnerable to removal attacks due to their detectable statistical deviations from natural user behavior. To address these limitations, we propose GREW, a novel Green-REd Watermarking framework for recommender systems. GREW leverages a secret key to partition the item space into "green" items for soft promotion and "red" items as anchors, thereby shifting the paradigm from fragile memorization to a stealthy, key-controlled output bias. By integrating watermark signals directly into the intrinsic ranking process, GREW employs three recommendation-tailored modules: (1) Semantic-Consistent Hashing, which utilizes the secret key to cluster green items for performance-aware stealthiness; (2) Decision-Aligned Masking, which confines signal injection to the competitive item subset to preserve ranking logic; and (3) Confidence-Aware Scaling, which dynamically modulates injection intensity based on model uncertainty. Ownership verification is performed via statistical hypothesis testing on aggregated black-box outputs, enabled by the keyed re-partitioning of the item space. Experiments on multiple base models demonstrate that GREW achieves strong ownership verification and robustness against extraction attacks compared to existing baselines while requiring no data injection. Our code is available at https://github.com/Loche2/GREW.

cs.IR↗
arXiv2026

Multi-LLM Token Filtering and Routing for Sequential Recommendation

Large language models (LLMs) have recently shown promise in recommendation by providing rich semantic knowledge. While most existing approaches rely on external textual corpora to align LLMs with recommender systems, we revisit a more fundamental yet underexplored question: Can recommendation benefit from LLM token embeddings alone without textual input? Through a systematic empirical study, we show that directly injecting token embeddings from a single LLM into sequential recommenders leads to unstable or limited gains, due to semantic misalignment, insufficient task adaptation, and the restricted coverage of individual LLMs. To address these challenges, we propose MLTFR, a Multi-LLM Token Filtering and Routing framework for corpus-free sequential recommendation. MLTFR follows an interaction-guided LLM knowledge integration paradigm, where task-relevant token embeddings are selected via user-guided token filtering to suppress noisy and irrelevant vocabulary signals. To overcome the limitations of single-LLM representations, MLTFR integrates multiple LLM token spaces through a Mixture-of-Experts architecture, with a Fisher-weighted semantic consensus expert to balance heterogeneous experts and prevent domination during training. By jointly filtering informative tokens and aggregating complementary semantic knowledge across multiple LLMs, MLTFR enables stable and effective utilization of LLM token embeddings without textual inputs or backbone modification. Extensive experiments demonstrate that MLTFR consistently outperforms state-of-the-art sequential recommendation baselines and existing alignment methods. Our code is available at: https://github.com/ccwwhhh/MLTFR.

cs.IR↗
arXiv2026

CycleChemist: A Dual-Pronged Machine Learning Framework for Organic Photovoltaic Discovery

Organic photovoltaic (OPV) materials offer a promising path toward sustainable energy generation, but their development is limited by the difficulty of identifying high performance donor and acceptor pairs with strong power conversion efficiencies (PCEs). Existing design strategies typically focus on either the donor or the acceptor alone, rather than using a unified approach capable of modeling both components. In this work, we introduce a dual machine learning framework for OPV discovery that combines predictive modeling with generative molecular design. We present the Organic Photovoltaic Donor Acceptor Dataset (OPV2D), the largest curated dataset of its kind, containing 2000 experimentally characterized donor acceptor pairs. Using this dataset, we develop the Organic Photovoltaic Classifier (OPVC) to predict whether a material exhibits OPV behavior, and a hierarchical graph neural network that incorporates multi task learning and donor acceptor interaction modeling. This framework includes the Molecular Orbital Energy Estimator (MOE2) for predicting HOMO and LUMO energy levels, and the Photovoltaic Performance Predictor (P3) for estimating PCE. In addition, we introduce the Material Generative Pretrained Transformer (MatGPT) to produce synthetically accessible organic semiconductors, guided by a reinforcement learning strategy with three objective policy optimization. By linking molecular representation learning with performance prediction, our framework advances data driven discovery of high performance OPV materials.

cond-mat.mtrl-sci↗
arXiv2026

DisenReason: Behavior Disentanglement and Latent Reasoning for Shared-Account Sequential Recommendation

Shared-account usage is common on streaming and e-commerce platforms, where multiple users share one account. Existing shared-account sequential recommendation (SSR) methods often assume a fixed number of latent users per account, limiting their ability to adapt to diverse sharing patterns and reducing recommendation accuracy. Recent latent reasoning technique applied in sequential recommendation (SR) generate intermediate embeddings from the user embedding (e.g, last item embedding) to uncover users' potential interests, which inspires us to treat the problem of inferring the number of latent users as generating a series of intermediate embeddings, shifting from inferring preferences behind user to inferring the users behind account. However, the last item cannot be directly used for reasoning in SSR, as it can only represent the behavior of the most recent latent user, rather than the collective behavior of the entire account. To address this, we propose DisenReason, a two-stage reasoning method tailored to SSR. DisenReason combines behavior disentanglement stage from frequency-domain perspective to create a collective and unified account behavior representation, which serves as a pivot for latent user reasoning stage to infer the number of users behind the account. Experiments on four benchmark datasets show that DisenReason consistently outperforms all state-of-the-art baselines across four benchmark datasets, achieving relative improvements of up to 12.56\% in MRR@5 and 6.06\% in Recall@20.

cs.IR↗
arXiv2026

AdsorbFlow: energy-conditioned flow matching enables fast and realistic adsorbate placement

Identifying low-energy adsorption geometries on catalytic surfaces is a practical bottleneck for computational heterogeneous catalysis: the difficulty lies not only in the cost of density functional theory (DFT) but in proposing initial placements that relax into the correct energy basins. Conditional denoising diffusion has improved success rates, yet requires $\sim$100 iterative steps per sample. Here we introduce AdsorbFlow, a deterministic generative model that learns an energy-conditioned vector field on the rigid-body configuration space of adsorbate translation and rotation via conditional flow matching. Energy information enters through classifier-free guidance conditioning -- not energy-gradient guidance -- and sampling reduces to integrating an ODE in as few as 5 steps. On OC20-Dense with full DFT single-point verification, AdsorbFlow with an EquiformerV2 backbone achieves 61.4% SR@10 and 34.1% SR@1 -- surpassing AdsorbDiff (31.8% SR@1, 41.0% SR@10) at every evaluation level and AdsorbML (47.7% SR@10) -- while using 20 times fewer generative steps and achieving the lowest anomaly rate among generative methods (6.8%). On 50 out-of-distribution systems, AdsorbFlow retains 58.0% SR@10 with a MLFF-to-DFT gap of only 4~percentage points. These results establish that deterministic transport is both faster and more accurate than stochastic denoising for adsorbate placement.

cs.LG↗
arXiv2026

Quantization Meets Projection: A Happy Marriage for Approximate k-Nearest Neighbor Search

Approximate $k$-nearest neighbor (AKNN) search is a fundamental problem with wide applications. To reduce memory and accelerate search, vector quantization is widely adopted. However, existing quantization methods either rely on codebooks -- whose query speed is limited by costly table lookups -- or adopt dimension-wise quantization, which maps each vector dimension to a small quantized code for fast search. The latter, however, suffers from a fixed compression ratio because the quantized code length is inherently tied to the original dimensionality. To overcome these limitations, we propose MRQ, a new approach that integrates projection with quantization. The key insight is that, after projection, high-dimensional vectors tend to concentrate most of their information in the leading dimensions. MRQ exploits this property by quantizing only the information-dense projected subspace -- whose size is fully user-tunable -- thereby decoupling the quantized code length from the original dimensionality. The remaining tail dimensions are captured using lightweight statistical summaries. By doing so, MRQ boosts the query efficiency of existing quantization methods while achieving arbitrary compression ratios enabled by the projection step. Extensive experiments show that MRQ substantially outperforms the state-of-the-art method, achieving up to 3x faster search with only one-third the quantization bits for comparable accuracy.

cs.DB↗
arXiv2026

Kimi K2: Open Agentic Intelligence

We introduce Kimi K2, a Mixture-of-Experts (MoE) large language model with 32 billion activated parameters and 1 trillion total parameters. We propose the MuonClip optimizer, which improves upon Muon with a novel QK-clip technique to address training instability while enjoying the advanced token efficiency of Muon. Based on MuonClip, K2 was pre-trained on 15.5 trillion tokens with zero loss spike. During post-training, K2 undergoes a multi-stage post-training process, highlighted by a large-scale agentic data synthesis pipeline and a joint reinforcement learning (RL) stage, where the model improves its capabilities through interactions with real and synthetic environments. Kimi K2 achieves state-of-the-art performance among open-source non-thinking models, with strengths in agentic capabilities. Notably, K2 obtains 66.1 on Tau2-Bench, 76.5 on ACEBench (En), 65.8 on SWE-Bench Verified, and 47.3 on SWE-Bench Multilingual -- surpassing most open and closed-sourced baselines in non-thinking settings. It also exhibits strong capabilities in coding, mathematics, and reasoning tasks, with a score of 53.7 on LiveCodeBench v6, 49.5 on AIME 2025, 75.1 on GPQA-Diamond, and 27.1 on OJBench, all without extended thinking. These results position Kimi K2 as one of the most capable open-source large language models to date, particularly in software engineering and agentic tasks. We release our base and post-trained model checkpoints to facilitate future research and applications of agentic intelligence.

cs.LG↗
arXiv2026

Collaborative Learning-Enhanced Lightweight Models for Predicting Arterial Blood Pressure Waveform in a Large-scale Perioperative Dataset

Noninvasive arterial blood pressure (ABP) monitoring is essential for patient management in critical care and perioperative settings, providing continuous assessment of cardiovascular hemodynamics with minimal risks. Numerous deep learning models have developed to reconstruct ABP waveform from noninvasively acquired physiological signals such as electrocardiogram and photoplethysmogram. However, limited research has addressed the issue of model performance and computational load for deployment on embedded systems. The study introduces a lightweight sInvResUNet, along with a collaborative learning scheme named KDCL_sInvResUNet. With only 0.89 million parameters and a computational load of 0.02 GFLOPS, real-time ABP estimation was successfully achieved on embedded devices with an inference time of just 8.49 milliseconds for a 10-second output. We performed subject-independent validation in a large-scale and heterogeneous perioperative dataset containing 1,257,141 data segments from 2,154 patients, with a wide BP range (41-257 mmHg for SBP, and 31-234 mmHg for DBP). The proposed KDCL_sInvResUNet achieved lightly better performance compared to large models, with a mean absolute error of 10.06 mmHg and mean Pearson correlation of 0.88 in tracking ABP changes. Despite these promising results, all deep learning models showed significant performance variations across different demographic and cardiovascular conditions, highlighting their limited ability to generalize across such a broad and diverse population. This study lays a foundation work for real-time, unobtrusive ABP monitoring in real-world perioperative settings, providing baseline for future advancements in this area.

cs.LG↗