Searcharxiv⌕ Search

arXiv subjects

Yuqiang Li

Publications and source records attributed to Yuqiang Li.

At least 37 records · Page 2Linked to original sources
arXiv2026

Disagree to Accelerate: Closing the Loop on Diffusion Feature Forecasts

Training-free feature forecasting accelerates diffusion sampling by predicting features at skipped denoising steps. Recent work has mainly focused on designing stronger forecasters. Yet forecast error varies sharply across steps, and open-loop caches trust the forecast in full at every skipped step. This fixed trust is what breaks as acceleration turns aggressive. The missing question is not only how to forecast better, but when and how much to trust a forecast. We show that reliability can be observed from the cache itself. Two forecasts agree where the feature trajectory is smooth, and they diverge where prediction turns hard. Their disagreement is a cheap runtime signal, and it costs no extra denoiser evaluation. Based on this signal, we introduce RACER, a training-free closed-loop controller with two responses. It continuously shrinks uncertain forecasts toward the last computed feature. At the riskiest steps, RACER refreshes the feature and repays the added evaluation by skipping a later scheduled one. We derive a deterministic error bound for the shrinkage and empirically evaluate its validity and tightness across acceleration regimes. At the same number of denoiser evaluations, RACER improves the strongest open-loop baseline across SD3.5-Large, FLUX.1-dev, Wan2.1-14B, and HunyuanVideo on DrawBench, VBench, and COCO. On SD3.5, we further show that RACER samples faster at equal quality. RACER generalizes across forecasting designs as well. For example, it recovers much of the quality lost on a Taylor base. These results show that reliable diffusion acceleration also depends on how forecasts are used. Code is available at https://github.com/LiZaiyuan0619/RACER

cs.LG↗
arXiv2026

MolGVR: A Chemistry-Grounded Framework for Text-to-Molecule Generation

Text-to-molecule generation is typically formulated as a one-shot sequence generation problem, where a model directly maps target descriptions to molecular representations. However, molecular descriptions often contain informative structural constraints, and violating such constraints can change the molecular identity. This makes chemical verification and error correction important but underexplored. To fill this gap, we propose MolGVR, a chemistry-grounded Generator--Verifier--Refiner framework. The Generator infers structural evidence and generates candidate molecules. The Verifier addresses the lack of chemical validation by converting descriptions into chemical constraints and checking candidates against them. The Refiner addresses generation failures by revising candidates rejected by the Verifier. Experiments on ChEBI-20 and PCDes show that MolGVR improves exact-match performance. These results suggest that coupling generation with executable verification and feedback-guided refinement is an effective way to improve text-to-molecule generation.

cs.LG↗
arXiv2026

Adaptive FastOPD: Progress-Aware Rollout Horizon Expansion for Efficient On-Policy Distillation

On-policy distillation (OPD) provides dense teacher supervision along student-generated trajectories, but its online rollout process incurs substantial computational cost, particularly when a few long responses delay batch completion. Existing acceleration methods typically control rollout length using fixed budgets or absolute teacher--student agreement thresholds, which may not reflect learning progress across different models and training stages. We propose Adaptive FastOPD, a progress-aware strategy that expands the rollout horizon only when learning near the current boundary region has plateaued and the current horizon is sufficiently utilized. The former is determined from four teacher--student signals measured relative to their values upon entering each horizon, making expansion responsive to stage-specific progress rather than a predefined step interval or an absolute threshold on the raw agreement signals, while the latter prevents a small number of long responses from triggering increases in rollout cost. Across two teacher--student pairs, Adaptive FastOPD achieves the highest average performance while reducing training time by 49.1--71.2\% relative to OPD 15K, and remains robust across a range of hyperparameter settings.

cs.LG↗
arXiv2026

AutoMat: Enabling Automated Crystal Structure Reconstruction from Microscopy via Agentic Tool Use

Reconstructing atomistic crystal structures from a single noisy STEM projection is an ill-posed inverse problem: multiple lattices can explain similar contrast, and purely feed-forward models cannot verify physical validity. We present AutoMat, a failure-aware agentic controller that performs inference-time hypothesis search with closed-loop verification to convert Scanning Transmission Electron Microscopy (STEM) images into simulation-ready crystal structures and downstream properties. AutoMat composes perception and physics modules---pattern-adaptive denoising, physics-guided template retrieval as a state-dependent auxiliary branch, symmetry-constrained atomic reconstruction, and MLIP-based relaxation/validation---and triggers rollback-and-retry when verification fails. For systematic evaluation, we introduce STEM2Mat-Bench, a benchmark dataset containing 450+ annotated samples. Performance is assessed using lattice root-mean-square deviation (RMSD), formation energy mean absolute error (MAE), and structure matching accuracy. Results demonstrate that AutoMat outperforms existing approaches including SOTA models, specialized domain tools, and closed-source multimodal large models. This work establishes a direct pathway from microscopic characterization to atomic-scale modeling, addressing a fundamental challenge in materials science.

cs.CV↗
arXiv2026

InertialAR: Autoregressive 3D Molecule Generation with Inertial Frames

Transformer-based autoregressive models have emerged as a unifying paradigm across modalities such as text and images, but their extension to 3D molecule generation remains underexplored. The gap stems from two fundamental challenges: (1) how to tokenize molecules into a canonical 1D sequence of tokens that is invariant to both SE(3) transformations and atom index permutations, and (2) how to design an architecture capable of modeling hybrid atom-based tokens that couple discrete atom types with continuous 3D coordinates. To address these challenges, we introduce InertialAR. It first performs generation-oriented canonical tokenization by aligning each molecule to a canonical inertial frame and reordering atoms, thereby converting arbitrary 3D structures into a unique, SE(3)- and permutation-invariant sequence of tokens for autoregressive generation. Built upon this canonical tokenization, we propose geometric positional encoding (GeoPE), which endows Transformer attention with 3D geometric awareness. Finally, InertialAR utilizes a hierarchical autoregressive paradigm to decode the next atom, consecutively predicting the atom type and 3D coordinates via Diffusion Loss. Experimentally, InertialAR achieves state-of-the-art performance on 8 of the 10 evaluation metrics for unconditional generation across QM9, GEOM-Drugs, and B3LYP. Moreover, it significantly outperforms baselines in controllable generation for targeted chemical functionality, attaining state-of-the-art results across all 5 metrics. Code is available at github.com/HaoruiLi46/InertialAR.

cs.LG↗
arXiv2026

Debris Evolution from Spacecraft Fragmentation in Earth-Moon Distant Retrograde Orbits

With the rapid surge in lunar exploration and the planned expansion of cislunar infrastructure, cislunar space has become a strategic focal point for global aerospace activities. This proliferation of spacecraft heightens the risk of fragmentation events, such as unintended explosions or orbital collisions which serve as the primary source of hazardous orbital debris. Given the potential threat these fragments pose to mission safety and long-term orbital sustainability, it is imperative to investigate their dynamical behavior within the Earth-Moon system. This study evaluates the dispersion of debris clouds following potential breakup events on Distant Retrograde Orbits (DROs) over a 30-day propagation period. The Circular Restricted Three-Body Problem (CR3BP) model is used to construct the reference orbits, while the NASA Standard Breakup Model is applied to simulate fragment generation at multiple locations along three DROs of varying sizes. These fragments are then propagated using the Bicircular Restricted Four-Body Problem (BCR4BP) for 30 days. To account for the variability of these events, multiple initial positions along each orbit are analyzed to capture a comprehensive range of post-explosion scenarios. Our analysis quantifies the fate of fragments within this window, specifically focusing on the escape mechanisms and the percentages of debris that either depart from the Earth-Moon gravitational sphere of influence or impact the lunar surface. Furthermore, we introduce an analytical approach to assess the potential collision risk to resident space objects operating within the vicinity of the parent orbit. The results provide insights into debris evolution and offer a foundation for developing safety guidelines for future cislunar activities.

astro-ph.EP↗
arXiv2026

SIVA-RL: Sensitivity-Invariance Visual Alignment for Multimodal Reinforcement Learning

Reinforcement learning with verifiable rewards (RLVR) drives multimodal reasoning, but answer-level correctness does not guarantee that a vision-language model grounds its predictions in visual evidence. Existing visual-intervention methods contrast policy behavior on original and modified images, yet assign supervision by the type of intervention rather than its observed effect. This assumption fails: identical operators produce heterogeneous outcomes across samples. We propose SIVA-RL, a Sensitivity-Invariance Visual Alignment framework that replaces operator-conditioned regularization with sample-wise, outcome-conditioned supervision. SIVA-RL constructs localized interventions through token-aligned, distance-constrained within-image PatchSwap. A frozen audit policy then scores each clean-intervention pair, and the observed reward drop becomes soft routing weights. Large-drop pairs drive sensitivity alignment, low-drop pairs drive clean-anchored invariance alignment, and ambiguous pairs are down-weighted. This design decouples intervention construction from supervision assignment and is compatible with both GRPO and DAPO backbones. Across nine multimodal reasoning benchmarks spanning mathematical, logical, and vision-dependent tasks, SIVA-RL improves 3B and 7B models over matched RL baselines in every setting. It yields an 8.79 percentage-point gain on vision-dependent reasoning and up to 14.9% relative overall improvement across all four GRPO- and DAPO-based configurations.

cs.CV↗
arXiv2026

Active rejection enables reliable generalization of universal machine-learning interatomic potentials

Universal machine learning interatomic potentials (uMLIPs) bridge quantum-mechanical accuracy and large-scale molecular dynamics, but the cost of high-accuracy calculations such as r$^2$SCAN limits training to datasets that remain small relative to the open materials space. Strong average benchmark performance also does not guarantee reliable energy--force predictions for every structure. We propose Adaptive Multi-Teacher Routing (ATR), which reformulates high-fidelity data construction as a structure-wise decision problem under uncertainty. Using a small set of real r$^2$SCAN labels, ATR calibrates multiple pretrained uMLIP teachers and combines structural descriptors, teacher identity, and inter-teacher disagreement to estimate the reliability of each structure--teacher pair. It selects high-confidence predictions for pseudo-label generation and rejects structures for which no teacher is sufficiently reliable. With real r$^2$SCAN labels for only 0.2\% of candidate structures, ATR distils 2.89 million traceable r$^2$SCAN-level pseudo-labels for pretraining. On held-out r$^2$SCAN structures and the MP-r$^2$SCAN benchmark, a lightweight CHGNet trained on the ATR-generated dataset consistently outperforms the baseline and non-routed controls. Finite-temperature molecular dynamics further shows that ATR improves dynamical robustness across multiple material systems, maintaining stable trajectories where baseline simulations undergo catastrophic structural collapse. These results establish active rejection as an effective mechanism for converting multiple pretrained uMLIPs into a scalable and reliable data-construction system for high-fidelity uMLIPs.

cs.LG↗
arXiv2026

VASP Agent: An Agentic Framework for Autonomous First-principles Calculations

Large Language Models (LLMs) are increasingly embedded in agentic frameworks for scientific discovery. First-principles materials computation imposes a demanding standard for autonomy: successful execution depends on internally consistent inputs, supervision of long-running calculations, and verified outputs. Here we present VASP Agent, a coding-agent-centered system that combines reusable domain skills, deterministic tools, workspace-state inspection, runtime evidence, and scientific guardrails to execute multi-step VASP calculations. The system is evaluated across multiple tasks including structural relaxation, bandgap calculation, equilibrium lattice constant determination, and CO/Pt(111) adsorption. VASP Agent completes all evaluated cases, and its computed numerical results are compared with those obtained using pymatgen and other agentic tools. When large deviations occur, the calculation parameters produced by VASP Agent are more appropriate than those produced by LLM-based workflows. Failure analysis shows that errors that terminate fixed pipelines can be diagnosed and recovered under agentic control.

cs.AI↗
arXiv2026

ChargeBD: Character-Aware Heterogeneous Agent Reasoning for Guided Engineering in Battery Development

Redox-flow battery (RFB) research spans molecular design, electrolyte optimization, electrode and membrane materials, stack operation, system management, and safety analysis, making it a constrained, multi-scale, and multi-objective energy-storage R&D problem. Although large language models (LLMs) can support scientific knowledge integration and proposal generation, generic LLM reasoning remains insufficiently adaptive across innovation-oriented exploration, rule-based execution, mechanistic modeling, and system-level trade-offs. Here we introduce ChargeBD, a character-aware heterogeneous-agent reasoning framework for guided engineering in battery development. Starting from a 50-question RFB-specific task set, we construct a 500-question ESS-LLM Benchmark and define MBTI-inspired persona agents as structured cognitive-bias templates rather than psychometric instruments or representations of real personalities. DeepSeek-V3-Plus is selected as the shared base model, and 16 MBTI-inspired persona agents are evaluated to construct a persona capability matrix and a cognitive advantage matrix.

stat.AP↗
arXiv2026

ResearchClawBench: A Benchmark for End-to-End Autonomous Scientific Research

AI coding agents are increasingly used for scientific work, but their end-to-end autonomous research capability remains difficult to verify. We present ResearchClawBench, a benchmark for evaluating autonomous scientific research across 40 tasks from 10 scientific domains. Each task is grounded in a real published paper, provides related literature and raw data, and hides the target paper during evaluation. Expert-curated multimodal rubrics decompose the target scientific artifacts into weighted criteria, enabling evaluation of target-paper-level re-discovery while leaving room for new discovery. We evaluate seven autonomous research (auto-research) agents under a unified protocol and seventeen native LLMs through the lightweight ResearchHarness. Current systems remain far from reliable re-discovery: the strongest autonomous agent, Claude Code, averages 21.5, and the strongest ResearchHarness LLM, Claude-Opus-4.7, averages 20.7, with an LLM frontier mean of only 26.5. Error analysis shows that failures concentrate in experimental protocol mismatch, evidence mismatch, and missing scientific core. ResearchClawBench provides a reproducible evaluation frontier for measuring progress toward autonomous scientific research.

cs.LG↗
arXiv2026

Towards Generalizable and Evidential Nuclear Magnetic Resonance-Based Molecular Structure Elucidation via Large Language Model Agent

Nuclear Magnetic Resonance (NMR) spectroscopy is the gold standard for molecular structure elucidation, yet interpreting complex spectra for unknown molecules remains a bottleneck reliant on human expertise. While artificial intelligence has advanced this field, current methods face a critical trade-off: database retrieval cannot identify novel scaffolds, while de novo molecular structure elucidation models operate as black boxes, lacking the atom-level interpretability required for rigorous scientific validation. Here, we present NMRAgent, an evidential reasoning agent powered by large language models (LLMs) that bridges this gap by integrating specialized spectral analysis tools with chemical knowledge graphs. Unlike previous approaches, NMRAgent mimics the deductive reasoning of human experts: it takes experimental NMR spectra and molecular formula as input, plans the elucidation process, proposes candidate structures, verifies peak-atom consistency, and refines misaligned substructure through formula-aware fragment optimization. Enabled by its evidential reasoning, NMRAgent outperforms state-of-the-art methods, improving top-1 accuracy by 46.5% and Tanimoto similarity by 0.502 on a scaffold-split benchmark with novel scaffolds in the test set. Besides, we demonstrate the agent's practical utility by elucidating the structures of two previously unknown natural products isolated from Hydrangea davidii and Vitex trifolia, and by correcting structural misassignments in established literature. By combining high-accuracy prediction with transparent and evidence-based reasoning, NMRAgent establishes a new paradigm for interpretable AI in analytical chemistry.

cs.LG↗
arXiv2026

SAT-RTS: A systematic framework for tactical knowledge extraction and visualization-based analysis in real-time strategy games

Efficient tactical knowledge extraction and analysis in real-time strategy (RTS) games micromanagement are constrained by the high-dimensional coupled state-action sequential data and the black-box decision-making process. Current research rarely provides a hierarchical visualization-based attribution analysis from the perspective of data decoupling and abstraction. To facilitate interpretable tactical knowledge extraction and visualization-based analysis in RTS games, a systematic framework named state-action-tactic analysis pipeline (SAT-RTS) is proposed. To decipher the deep-seated drivers of critical decisions in RTS learning systems, this work integrates interpretable visualization with the automated extraction of latent tactical patterns from high-dimensional sequence data. By adapting a cluster-centric BK-tree algorithm and incorporating specialized distance metrics designed to quantify multi-aspect similarities, the proposed framework facilitates robust state-stream abstraction. Furthermore, a rule-based multi-label extraction method is developed to transform unstructured state-action sequences into discrete and interpretable tactical labels, effectively bridging the gap between raw behavioral data and high-level tactical insights. By holistically integrating these computational methods into a hierarchical visualization-based pipeline, the proposed framework effectively addresses the challenges of processing massive real-time data streams while providing fitness landscape visualizations and analytical insights to decipher deep-seated tactical drivers. Comprehensive experiments demonstrate that the proposed SAT-RTS significantly enhances the interpretability and efficiency of tactical analysis in complex RTS environments.

cs.AI↗
arXiv2026

NO molecule in massive star forming regions

Context. Among diatomic molecules composed of the abundant elements C, N and O, NO has been detected far less than the well studied CN and CO, making it a crucial yet under-observed component in nitrogen-containing chemical networks. NO was thought to serve as a potential tracer of shocks, as evidenced with orders abundance enhancements reported in literature. Aims. Large-sample observations for NO molecule in widespread interstellar environments are needed to confirm if the enhancement of NO is due to shock chemistry or not. Methods. Single-point survey for NO lines around 150 GHz was carried out by Arizona Radio Observatory 12-meter telescope towards a sample of 36 massive star forming regions containing SiO emission, which include three evolutionary stages: 4 IRDCs, 6 protostars and 26 H II regions. Results. The NO emission was detected in 28 sources with a detection rate of 78%. Beam-averaged NO column densities and abundances relative to H2 were derived from integrated intensities of two main hyperfine lines. Correlations between NO and SiO in integrated intensity and relative abundance are similar to the corresponding correlations of c-C3H2, indicating that NO enrichment may not significantly involve pronounced shock activities, which coincides with the trend in line widths: NO is close to c-C3H2, both smaller than H2CO and far smaller than SiO. Conclusions. Observational evidence does not strongly support significant NO enhancement by shock chemistry in the observed sources, indicating that the formation of NO does not necessarily require shocks.

astro-ph.GA↗
arXiv2026

A large-scale foundation model enables simulation-to-real adaptation for nuclear magnetic resonance-based molecular structure analysis

Nuclear Magnetic Resonance (NMR) spectroscopy is a powerful tool for molecular structure analysis, and spectral artificial intelligence offers great potential for its rapid and automated interpretation. However, the scarcity of experimental NMR datasets has constrained deep learning in this domain to narrow, task-specific applications that lack broad generalization. Here, we introduce UltraNMR, a large-scale foundation model for NMR that leverages the intrinsic properties of NMR spectra to learn generalizable spectral representations. We collected 158 million paired simulated $^{1}$H and $^{13}$C NMR spectra to train UltraNMR, employing multiple domain-specific pre-training objectives. UltraNMR captures both intra-spectral and inter-spectral dependencies, enabling seamless simulation-to-real adaptation. We demonstrate that adapting UltraNMR to a range of molecular structure analysis tasks on experimental NMR spectra consistently yields state-of-the-art performance and clearly outperforms UltraNMR variants trained directly on downstream data without simulation pre-training. We also construct a large-scale NMR spectral vector library by encoding simulated NMR spectra using UltraNMR, covering 94 million unique molecules and enabling effective structure-aware retrieval. In real-world applications, UltraNMR facilitates the structural elucidation of two previously unknown natural products from Chinese herbal medicines recorded in the Chinese Pharmacopoeia. These results suggest that large-scale simulation pre-training can effectively bridge the simulation-to-real gap, enabling robust and generalizable molecular structure analysis of real-world NMR spectra.

physics.chem-ph↗
arXiv2026

The gas kinematics in 70 μm dark molecular clumps with ammonia

We present the investigation of the gas kinematics and assess the evolutionary stages of dense cores embedded in four infrared dark clouds (IRDCs) using the NH$_3$(1,1) and NH$_3$(2,2) lines obtained from the VLA and GBT observations. There is no 1.3 cm continuum emission counterpart in 1.3 mm continuum emission revealed by the SMA toward these IRDCs. The low production rate $N_{\rm uv} \sim 10^{44}$ s$^{-1}$ of Lyman continuum photons, indicates that the four IRDCs are in very early evolutionary stages, in which free--free emission is still absent. We have identified 61 dense cores at the size scale of $\sim$0.1 pc using the inner satellite groups of NH$_3$(1,1) line. Among them, 38 dense cores exhibit a single velocity component, while 23 dense cores show multiple velocity components. We find that the nonthermal velocity dispersion ($σ_{\mathrm{non}}$) increases with increasing radial distance from the center of dense core within the inner 0.1 pc toward eight dense cores, indicating that the turbulence is likely dissipated toward the center of these dense cores. In addition, two dense cores in AGAL031.024+00.262 and one core in AGAL024.314+00.086 exhibit nearly sonic motions on a small scale of 0.01 pc. The weakening of nonthermal support against gravity suggests that these dense cores are close to gravitational collapse or are already collapsing. Conversely, there are seven dense cores in AGAL031.024+00.262 showing a decrease in $σ_{\mathrm{non}}$ with increasing radial distance from the center. By comparing this trends with the outflow revealed by CO J=2-1 line, we find that these cores are likely associated with embedded star formation activities. Higher angular resolution observations on sub-parsec scales are essential to reveal the transition from thermal to nonthermal-dominated regions, especially in dense cores associated with multiple velocity components.

astro-ph.GA↗
arXiv2026

Does the Question Really Matter? Training-Free Data Selection for Vision-Language SFT

Visual instruction tuning is crucial for improving vision-language large models (VLLMs). However, many samples can be solved via linguistic patterns or common-sense shortcuts, without genuine cross-modal reasoning, limiting the effectiveness of multimodal learning. Prior data selection methods often rely on costly proxy model training and focus on difficulty or diversity, failing to capture a sample's true contribution to vision-language joint reasoning. In this paper, we propose CVS, a training-free data selection method based on the insight that, for high-quality multimodal samples, introducing the question should substantially alter the model's assessment of answer validity given an image. CVS leverages a frozen VLLM as an evaluator and measures the discrepancy in answer validity with and without conditioning on the question, enabling the identification of samples that require vision-language joint reasoning while filtering semantic-conflict noise. Experiments on Vision-Flan and The Cauldron show that CVS achieves solid performance across datasets. On Vision-Flan, CVS outperforms full-data training by 3.5% and 4.8% using only 10% and 15% of the data, respectively, and remains robust on the highly heterogeneous Cauldron dataset. Moreover, CVS reduces computational cost by 17.3% and 44.4% compared to COINCIDE and XMAS.

cs.AI↗
arXiv2026

OmniMatBench: A Human-Calibrated Multimodal Reasoning Benchmark Across 19 Materials Science Subfields

As multimodal language models play an increasingly important role in scientific research, materials science offers a critical testbed due to its interdisciplinary, multimodal, and application-driven nature. However, existing materials benchmarks mainly focus on property prediction, knowledge QA, or characterization understanding, leaving the broader reasoning process from materials knowledge to application underexplored. To fill this gap, we present OmniMatBench, a human-calibrated multimodal reasoning benchmark for materials science. OmniMatBench contains 3,171 expert-curated QA and calculation problems across 19 materials-science subfields, spanning fundamental materials knowledge, structural and engineering materials, materials processing and manufacturing, and functional and applied materials. We evaluate 13 open-source and closed-source MLLMs and find that the best model achieves only a 0.372 overall score, revealing a substantial gap in current materials-science reasoning. Further analysis shows strong variation across subfields, fixed reasoning heuristics, uneven materials knowledge, and limited high-level knowledge application under formula-, retrieval-, and code-assisted settings. OmniMatBench provides crucial insights into the capabilities and limitations of current MLLMs and establishes a foundation for reliable AI assistants in materials-science research.

cs.AI↗