Xidian University
Abstract:Lithology classification in well logs is a fundamental geoscience data mining task that aims to infer rock types from multi dimensional geophysical sequences. Despite recent progress, existing approaches typically formulate the problem as a static, single-step discriminative mapping. This static paradigm limits evidence-based diagnostic reasoning against geological standards, often yielding predictions that are detached from geological reality due to a lack of domain priors. In this work, we propose GeoMind, a tool-augmented agentic framework that models lithology classification as a sequential reasoning process. GeoMind organizes its toolkit into perception, reasoning, and analysis modules, which respectively translate raw logs into semantic trends, infer lithology hypotheses from multi-source evidence, and verify predictions against stratigraphic constraints. A global planner adaptively coordinates these modules based on input characteristics, enabling geologically plausible and evidence-grounded decisions. To guarantee the logical consistency of GeoMind, we introduce a fine-grained process supervision strategy. Unlike standard methods that focus solely on final outcomes, our approach optimizes intermediate reasoning steps, ensuring the validity of decision trajectories and alignment to geological constraints. Experiments on four benchmark well-log datasets demonstrate that GeoMind consistently outperforms strong baselines in classification performance while providing transparent and traceable decision-making processes.
Abstract:Protein-ligand bioactivity data published in the literature are essential for drug discovery, yet manual curation struggles to keep pace with rapidly growing literature. Automated bioactivity extraction remains challenging because it requires not only interpreting biochemical semantics distributed across text, tables, and figures, but also reconstructing chemically exact ligand structures (e.g., Markush structures). To address this bottleneck, we introduce BioMiner, a multi-modal extraction framework that explicitly separates bioactivity semantic interpretation from ligand structure construction. Within BioMiner, bioactivity semantics are inferred through direct reasoning, while chemical structures are resolved via a chemical-structure-grounded visual semantic reasoning paradigm, in which multi-modal large language models operate on chemically grounded visual representations to infer inter-structure relationships, and exact molecular construction is delegated to domain chemistry tools. For rigorous evaluation and method development, we further establish BioVista, a comprehensive benchmark comprising 16,457 bioactivity entries curated from 500 publications. BioMiner validates its extraction ability and provides a quantitative baseline, achieving an F1 score of 0.32 for bioactivity triplets. BioMiner's practical utility is demonstrated via three applications: (1) extracting 82,262 data from 11,683 papers to build a pre-training database that improves downstream models performance by 3.9%; (2) enabling a human-in-the-loop workflow that doubles the number of high-quality NLRP3 bioactivity data, helping 38.6% improvement over 28 QSAR models and identification of 16 hit candidates with novel scaffolds; and (3) accelerating protein-ligand complex bioactivity annotation, achieving a 5.59-fold speed increase and 5.75% accuracy improvement over manual workflows in PoseBusters dataset.
Abstract:General agents have given rise to phenomenal applications such as OpenClaw and Claude Code. As these agent systems (a.k.a. Harnesses) strive for bolder goals, they demand increasingly stronger agentic capabilities from foundation Large Language Models (LLMs). Agentic Reinforcement Learning (RL) is emerging as a central post-training paradigm for empowering LLMs with these capabilities and is playing an increasingly pivotal role in agent training. Unlike single-turn token-level alignment or reasoning enhancement, as in RLHF and RLVR, Agentic RL targets multi-turn interactive settings, where the goal is to optimize core agentic capabilities such as decision making and tool use while addressing new challenges including delayed and sparse rewards, as well as long and variable context. As a result, the token-centric modeling and optimization paradigm inherited from traditional LLM RL is becoming increasingly inadequate for capturing real LLM agent behavior. In this paper, we present StepPO as a position on step-level Agentic RL. We argue that the conventional token-level Markov Decision Process (MDP) should be advanced to a step-level MDP formulation, and that the step, rather than the token, should be regarded as the proper action representation for LLM agents. We then propose step-level credit assignment as the natural optimization counterpart of this formulation, thereby aligning policy optimization and reward propagation with the granularity of agent decisions. Finally, we discuss the key systems designs required to realize step-level Agentic RL in practice and preliminary experiments provide initial evidence for the effectiveness of this perspective. We hope that the step-aligned, step-level paradigm embodied in StepPO offers the Agentic RL community a useful lens for understanding agent behavior and helps advance LLMs toward stronger general-agent capabilities.
Abstract:Large language models are increasingly deployed as autonomous agents executing multi-step workflows in real-world software environments. However, existing agent benchmarks suffer from three critical limitations: (1) trajectory-opaque grading that checks only final outputs, (2) underspecified safety and robustness evaluation, and (3) narrow modality coverage and interaction paradigms. We introduce Claw-Eval, an end-to-end evaluation suite addressing all three gaps. It comprises 300 human-verified tasks spanning 9 categories across three groups (general service orchestration, multimodal perception and generation, and multi-turn professional dialogue). Every agent action is recorded through three independent evidence channels (execution traces, audit logs, and environment snapshots), enabling trajectory-aware grading over 2,159 fine-grained rubric items. The scoring protocol evaluates Completion, Safety, and Robustness, reporting Average Score, Pass@k, and Pass^k across three trials to distinguish genuine capability from lucky outcomes. Experiments on 14 frontier models reveal that: (1) trajectory-opaque evaluation is systematically unreliable, missing 44% of safety violations and 13% of robustness failures that our hybrid pipeline catches; (2) controlled error injection primarily degrades consistency rather than peak capability, with Pass^3 dropping up to 24% while Pass@3 remains stable; (3) multimodal performance varies sharply, with most models performing poorer on video than on document or image, and no single model dominating across all modalities. Beyond benchmarking, Claw-Eval highlights actionable directions for agent development, shedding light on what it takes to build agents that are not only capable but reliably deployable.
Abstract:Efficiently solving the Fokker-Planck equation (FPE) is central to analyzing complex parameterized stochastic systems. However, current numerical methods lack parallel computation capabilities across varying conditions, severely limiting comprehensive parameter exploration and transient analysis. This paper introduces a deep learning-based pseudo-analytical probability solution (PAPS) that, via a single training process, simultaneously resolves transient FPE solutions for arbitrary multi-modal initial distributions, system parameters, and time points. The core idea is to unify initial, transient, and stationary distributions via Gaussian mixture distributions (GMDs) and develop a constraint-preserving autoencoder that bijectively maps constrained GMD parameters to unconstrained, low-dimensional latent representations. In this representation space, the panoramic transient dynamics across varying initial conditions and system parameters can be modeled by a single evolution network. Extensive experiments on paradigmatic systems demonstrate that the proposed PAPS maintains high accuracy while achieving inference speeds four orders of magnitude faster than GPU-accelerated Monte Carlo simulations. This efficiency leap enables previously intractable real-time parameter sweeps and systematic investigations of stochastic bifurcations. By decoupling representation learning from physics-informed transient dynamics, our work establishes a scalable paradigm for probabilistic modeling of multi-dimensional, parameterized stochastic systems.
Abstract:Generating long sequences with structural coherence remains a fundamental challenge for autoregressive models across sequential generation tasks. In symbolic music generation, this challenge is particularly pronounced, as existing methods are constrained by the inherent severe error accumulation problem of autoregressive models, leading to poor performance in music quality and structural integrity. In this paper, we propose the Anchored Cyclic Generation (ACG) paradigm, which relies on anchor features from already identified music to guide subsequent generation during the autoregressive process, effectively mitigating error accumulation in autoregressive methods. Based on the ACG paradigm, we further propose the Hierarchical Anchored Cyclic Generation (Hi-ACG) framework, which employs a systematic global-to-local generation strategy and is highly compatible with our specifically designed piano token, an efficient musical representation. The experimental results demonstrate that compared to traditional autoregressive models, the ACG paradigm achieves reduces cosine distance by an average of 34.7% between predicted feature vectors and ground-truth semantic vectors. In long-sequence symbolic music generation tasks, the Hi-ACG framework significantly outperforms existing mainstream methods in both subjective and objective evaluations. Furthermore, the framework exhibits excellent task generalization capabilities, achieving superior performance in related tasks such as music completion.
Abstract:Temporal sentence grounding in videos (TSGV) aims to localize a temporal segment that semantically corresponds to a sentence query from an untrimmed video. Most current methods adopt pre-trained query-agnostic visual encoders for offline feature extraction, and the video backbones are frozen and not optimized for TSGV. This leads to a task discrepancy issue for the video backbone trained for visual classification, but utilized for TSGV. To bridge this gap, we propose a fully end-to-end paradigm that jointly optimizes the video backbone and localization head. We first conduct an empirical study validating the effectiveness of end-to-end learning over frozen baselines across different model scales. Furthermore, we introduce a Sentence Conditioned Adapter (SCADA), which leverages sentence features to train a small portion of video backbone parameters adaptively. SCADA facilitates the deployment of deeper network backbones with reduced memory and significantly enhances visual representation by modulating feature maps through precise integration of linguistic embeddings. Experiments on two benchmarks show that our method outperforms state-of-the-art approaches. The code and models will be released.
Abstract:Low Earth Orbit (LEO) satellites have gained increasing attention as potential signal sources for Positioning, Navigation and Timing (PNT) applications. However, while most existing studies focus on multi-satellite LEO constellations, the fundamental positioning performance achievable with a single LEO satellite remains less extensively explored. This paper analyzes the geometric characteristics and positioning performance of single-satellite Doppler positioning through a theoretical analysis of the Dilution of Precision (DOP) and extensive numerical simulations. The results reveal a strong directional error behavior, with severe error in the cross-track direction but a significantly less error along the satellite track, reflecting an intrinsic geometric limitation of single-satellite LEO positioning. While these features were already identified at the early stages of satellite PNT missions, the present work provides an in-depth analysis and unveils the fundamental limitations and characteristics that could make LEO-based Doppler positioning feasible nowadays, using one single satellite only. In this way, the results of this work not only provide valuable insights into the role of observational geometry in Doppler navigation, but also offer guidance for optimizing geometric configurations in future small or single-satellite LEO constellations for strategic applications.
Abstract:Recent advances in autoregressive neural surrogate models have enabled orders-of-magnitude speedups in simulating dynamical systems. However, autoregressive models are generally prone to distribution drift: compounding errors in autoregressive rollouts that severely degrade generation quality over long time horizons. Existing work attempts to address this issue by implicitly leveraging the inherent trade-off between short-time accuracy and long-time consistency through hyperparameter tuning. In this work, we introduce a unifying mathematical framework that makes this tradeoff explicit, formalizing and generalizing hyperparameter-based strategies in existing approaches. Within this framework, we propose a robust, hyperparameter-free model implemented as a conditional diffusion model that balances short-time fidelity with long-time consistency by construction. Our model, Self-refining Neural Surrogate model (SNS), can be implemented as a standalone model that refines its own autoregressive outputs or as a complementary model to existing neural surrogates to ensure long-time consistency. We also demonstrate the numerical feasibility of SNS through high-fidelity simulations of complex dynamical systems over arbitrarily long time horizons.
Abstract:Formal verification of memory-manipulating programs critically depends on precise function specifications that capture memory states written by experts. This requirement has become a major bottleneck as large language models (LLMs) increasingly generate low-level systems code whose correctness cannot be assumed. To enable scalable formal verification, we focus exclusively on function specification generation, deliberately avoiding the synthesis of complex loop invariants that are central to traditional verification pipelines. We propose a neuro-symbolic framework for automatically generating memory-aware formal function specifications for C programs from natural language problem descriptions and function signatures. The pipeline first produces candidate specifications via in-context learning, and then iteratively refines them using compiler diagnostics from symbolic provers and the verification toolchain. In particular, we validate candidate specifications by constructing a proof for the negation of the specification with concrete examples, enabling machine-checked rejection of plausible-but-incorrect specifications. To support systematic evaluation, we introduce LeetCode-C-Spec, a new benchmark of 200 C programming problems for generating memory-aware formal function specifications. Experiments show that iterative refinement substantially improves syntactic validity, while symbolic prover-based refutation significantly enhances correctness assessment by filtering false positives that LLM-only judges frequently accept. Our results demonstrate that combining neural generation with symbolic feedback provides an effective approach to formal specification synthesis for memory-safe systems software.