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Sihang Li

Publications and source records attributed to Sihang Li.

At least 19 recordsLinked to original sources
arXiv2026

DISA: Offline Importance Sampling for Distribution-Matching LLM-RL

Modern reasoning agents are increasingly evaluated on their ability to generate multiple valid solution paths, plans, or tool-use traces for a given input. Standard reward-maximizing RL tends to collapse onto the most easily reinforced high-reward mode, whereas distribution-matching RL aims to allocate probability mass across the entire reward-shaped solution set. Achieving this objective requires computing a prompt-dependent partition function over the trajectory space. Because existing distribution-matching methods learn this partition function online alongside the policy, calibration errors in the partition function directly distort policy updates and remain impossible to diagnose independently. We introduce DISA, short for Decoupled Importance-Sampled Anchoring, which moves this calibration problem outside the RL loop. DISA draws proposal trajectories offline, estimates the partition function via importance sampling, and freezes the resulting partition-function estimate before policy optimization begins. This decoupling preserves the distribution-matching objective while strictly separating partition-function estimation from policy learning in data, gradients, loss, and diagnostics. Empirically, on two open-weight backbones across six math and three code benchmarks, DISA matches or exceeds the online-coupled distribution-matching baseline FlowRL, outperforms rewardmaximization baselines GRPO and GSPO on math averages, and exceeds LoRASFT distillation by up to 13.8 Mean@8 points on the same offline trajectories. An LLM-as-judge evaluation further shows that DISA retains substantially more strategy-level diversity than reward-maximization baselines, and sensitivity studies on the proposal strength and inverse temperature follow the bias-variance pattern predicted by the analysis.

cs.LG↗
arXiv2026

To Call or Not to Call: Diagnosing Intrinsic Over-Calling Bias in LLM Agents

LLM agents exhibit a consistent tendency to over-call, invoking tools even in situations where none is needed. On the When2Call benchmark, six models from three families show high call accuracy but much lower no-call accuracy, leaving overall accuracy in the 55%-70% range. We trace this to an Intrinsic Bias Hypothesis (IBH): the call/no-call decision mapping carries an activation-independent call offset, so the model favors call even at activation parity. Using Sparse Autoencoders (SAEs), we recover behavior-aligned feature bases for the call/no_call decision, reduce them to a signed activation margin, and estimate the offset directly. Across all six models, the model is decision-neutral only when no_call activation outweighs call activation, consistent with IBH. We then causally test IBH with Adaptive Margin-Calibrated Steering (AMCS), a closed-form counter-bias shift along SAE decoder directions. Cancelling the diagnosed offset mitigates over-calling and improves overall accuracy with a negligible drop in call accuracy. Our work recasts over-calling from an empirical phenomenon into a mechanistic object amenable to causal correction. Code is available at https://github.com/SKURA502/agent-sae/.

cs.LG↗
arXiv2026

ProtoCycle: Reflective Tool-Augmented Planning for Text-Guided Protein Design

Designing proteins that satisfy natural language functional requirements is a central goal in protein engineering. A straightforward baseline is to fine-tune generic instruction-tuned LLMs as direct text-to-sequence generators, but this is data- and compute-hungry. With limited supervision, LLMs can produce coherent plans in text yet fail to reliably realize them as sequences. This plan-execute gap motivates ProtoCycle, an agentic framework for protein design that uses LLMs primarily to drive a multi-round, feedback-driven decision cycle. ProtoCycle couples an LLM planner with a lightweight tool environment designed to emulate the iterative workflow of human protein engineering and uses LLM-driven reflection on tool feedback to revise plans. Trained with supervised trajectories and online reinforcement learning, ProtoCycle achieves strong language alignment while maintaining competitive foldability, and ablations show that reflection substantially improves sequence quality.

q-bio.QM↗
arXiv2026

CRAG: Can 3D Generative Models Help 3D Assembly?

Most existing 3D assembly methods treat the problem as pure pose estimation, rearranging observed parts via rigid transformations. In contrast, human assembly naturally couples structural reasoning with holistic shape inference. Inspired by this intuition, we reformulate 3D assembly as a joint problem of assembly and generation. We show that these two processes are mutually reinforcing: assembly provides part-level structural priors for generation, while generation injects holistic shape context that resolves ambiguities in assembly. Unlike prior methods that cannot synthesize missing geometry, we propose CRAG, which simultaneously generates plausible complete shapes and predicts poses for input parts. Extensive experiments demonstrate state-of-the-art performance across in-the-wild objects with diverse geometries, varying part counts, and missing pieces. Project Page: https://ai4ce.github.io/CRAG/

cs.CV↗
arXiv2026

EgoPush: Learning End-to-End Egocentric Multi-Object Rearrangement for Mobile Robots

Humans can rearrange objects in cluttered environments using egocentric perception, navigating occlusions without global coordinates. Inspired by this capability, we study long-horizon multi-object non-prehensile rearrangement for mobile robots using a single egocentric camera. We introduce EgoPush, a policy learning framework that enables egocentric, perception-driven rearrangement without relying on explicit global state estimation that often fails in dynamic scenes. EgoPush designs an object-centric latent space to encode relative spatial relations among objects, rather than absolute poses. This design enables a privileged reinforcement-learning (RL) teacher to jointly learn latent states and mobile actions from sparse keypoints, which is then distilled into a purely visual student policy. To reduce the supervision gap between the omniscient teacher and the partially observed student, we restrict the teacher's observations to visually accessible cues. This induces active perception behaviors that are recoverable from the student's viewpoint. To address long-horizon credit assignment, we decompose rearrangement into stage-level subproblems using temporally decayed, stage-local completion rewards. Extensive simulation experiments demonstrate that EgoPush significantly outperforms end-to-end RL baselines in success rate, with ablation studies validating each design choice. We further demonstrate zero-shot sim-to-real transfer on a mobile platform in the real world. Code and videos are available at https://ai4ce.github.io/EgoPush/.

cs.RO↗
arXiv2026

Chronos: Learning Temporal Dynamics of Reasoning Chains for Test-Time Scaling

Test-Time Scaling (TTS) has emerged as an effective paradigm for improving the reasoning performance of large language models (LLMs). However, existing methods -- most notably majority voting and heuristic token-level scoring -- treat reasoning traces or tokens equally, thereby being susceptible to substantial variations in trajectory quality and localized logical failures. In this work, we introduce \textbf{Chronos}, a lightweight and plug-and-play chronological reasoning scorer that models each trajectory as a time series. Specifically, Chronos learns to capture trajectory features of token probabilities, assigns quality scores accordingly, and employs a weighted voting mechanism. Extensive evaluations on both in-domain and out-of-domain benchmarks demonstrate that Chronos consistently delivers substantial gains across a variety of models, with negligible computational overhead. Notably, Chronos@128 achieves relative improvements of 34.21\% over Pass@1 and 22.70\% over Maj@128 on HMMT25 using Qwen3-4B-Thinking-2507, highlighting its effectiveness.

cs.CL↗
arXiv2025

CALM Before the STORM: Unlocking Native Reasoning for Optimization Modeling

Large Reasoning Models (LRMs) have demonstrated strong capabilities in complex multi-step reasoning, opening new opportunities for automating optimization modeling. However, existing domain adaptation methods, originally designed for earlier instruction-tuned models, often fail to exploit the advanced reasoning patterns of modern LRMs -- In particular, we show that direct fine-tuning on traditional \textit{non-reflective} datasets leads to limited gains. To fully leverage LRMs' inherent reasoning abilities, we propose \textbf{CALM} (\textit{Corrective Adaptation with Lightweight Modification}), a framework that progressively refines LRMs within their native reasoning modes for optimization modeling tasks. In CALM, an expert intervener identifies reasoning flaws and provides concise corrective hints, which the LRM incorporates to produce improved reasoning trajectories. These interventions modify fewer than 2.6\% of generated tokens, but generate high-quality data for soft adaptation through supervised fine-tuning. The adapted model is then further improved through reinforcement learning. Building on CALM, we develop \textbf{STORM} (\textit{Smart Thinking Optimization Reasoning Model}), a 4B-parameter LRM that achieves a new state-of-the-art average accuracy of 68.9\% across five popular optimization modeling benchmarks, matching the performance of a 671B LRM. These results demonstrate that dynamic, hint-based data synthesis both preserves and amplifies the native reasoning patterns of modern LRMs, offering a more effective and scalable path towards expert-level performance on challenging optimization modeling tasks.

cs.CL↗
arXiv2025

Look Back to Reason Forward: Revisitable Memory for Long-Context LLM Agents

Large language models face challenges in long-context question answering, where key evidence of a query may be dispersed across millions of tokens. Existing works equip large language models with a memory buffer that is dynamically updated via a linear document scan, also known as the "memorize while reading" methods. While this approach scales efficiently, it suffers from pruning of latent evidence, information loss through overwriting, and sparse reinforcement learning signals. To tackle these challenges, we present ReMemR1, which integrates the mechanism of memory retrieval into the memory update process, enabling the agent to selectively callback historical memories for non-linear reasoning. To further strengthen training, we propose a multi-level reward design, which combines final-answer rewards with dense, step-level signals that guide effective memory use. Together, these contributions mitigate information degradation, improve supervision, and support complex multi-hop reasoning. Extensive experiments demonstrate that ReMemR1 significantly outperforms state-of-the-art baselines on long-context question answering while incurring negligible computational overhead, validating its ability to trade marginal cost for robust long-context reasoning.

cs.CL↗
arXiv2025

Interpretable Reward Model via Sparse Autoencoder

Large language models (LLMs) have been widely deployed across numerous fields. Reinforcement Learning from Human Feedback (RLHF) leverages reward models (RMs) as proxies for human preferences to align LLM behaviors with human values, making the accuracy, reliability, and interpretability of RMs critical for effective alignment. However, traditional RMs lack interpretability, offer limited insight into the reasoning behind reward assignments, and are inflexible toward user preference shifts. While recent multidimensional RMs aim for improved interpretability, they often fail to provide feature-level attribution and require costly annotations. To overcome these limitations, we introduce the Sparse Autoencoder-enhanced Reward Model (SARM), a novel architecture that integrates a pretrained Sparse Autoencoder (SAE) into a reward model. SARM maps the hidden activations of LLM-based RM into an interpretable, sparse, and monosemantic feature space, from which a scalar head aggregates feature activations to produce transparent and conceptually meaningful reward scores. Empirical evaluations demonstrate that SARM facilitates direct feature-level attribution of reward assignments, allows dynamic adjustment to preference shifts, and achieves superior alignment performance compared to conventional reward models. Our code is available at https://github.com/schrieffer-z/sarm.

cs.LG↗
arXiv2025

MolReasoner: Toward Effective and Interpretable Reasoning for Molecular LLMs

Large Language Models (LLMs) have shown impressive performance across various domains, but their ability to perform molecular reasoning remains underexplored. Existing methods mostly rely on general-purpose prompting, which lacks domain-specific molecular semantics, or fine-tuning, which faces challenges in interpretability and reasoning depth, often leading to structural and textual hallucinations. To address these issues, we introduce MolReasoner, a two-stage framework that transitions LLMs from memorization to high-fidelity chemical reasoning. In the Mol-SFT stage, knowledge-enhanced Chain-of-Thought (CoT) data provides a strong foundation, while the Mol-RL stage refines reasoning using a novel, task-adaptive reward system to mitigate hallucinations. Extensive evaluations demonstrate that MolReasoner significantly outperforms a wide range of strong baselines in both molecule generation and captioning tasks. Further analyses highlight the framework's synergistic design and its ability to produce more interpretable outputs. Our work presents a principled and effective new approach for advancing high-fidelity molecular reasoning.

cs.LG↗
arXiv2025

SAFER: Probing Safety in Reward Models with Sparse Autoencoder

Reinforcement learning from human feedback (RLHF) is a key paradigm for aligning large language models (LLMs) with human values, yet the reward models at its core remain largely opaque. In this work, we present Sparse Autoencoder For Enhanced Reward model (\textbf{SAFER}), a novel framework for interpreting and improving reward models through mechanistic analysis. Leveraging Sparse Autoencoders (SAEs), we uncover human-interpretable features in reward model activations, enabling insight into safety-relevant decision-making. We apply SAFER to safety-oriented preference datasets and quantify the salience of individual features by activation differences between chosen and rejected responses. Using these feature-level signals, we design targeted data poisoning and denoising strategies. Experiments show that SAFER can precisely degrade or enhance safety alignment with minimal data modification, without sacrificing general chat performance. Our approach contributes to interpreting, auditing and refining reward models in high-stakes LLM alignment tasks. Our codes are available at https://github.com/xzy-101/SAFER-code. \textit{This paper discusses topics related to reward model safety and may include discussions or examples that highlight potential risks or unsafe outcomes.}

cs.CL↗
arXiv2025

MM-R5: MultiModal Reasoning-Enhanced ReRanker via Reinforcement Learning for Document Retrieval

Multimodal document retrieval systems enable information access across text, images, and layouts, benefiting various domains like document-based question answering, report analysis, and interactive content summarization. Rerankers improve retrieval precision by reordering retrieved candidates. However, current multimodal reranking methods remain underexplored, with significant room for improvement in both training strategies and overall effectiveness. Moreover, the lack of explicit reasoning makes it difficult to analyze and optimize these methods further. In this paper, We propose MM-R5, a MultiModal Reasoning-Enhanced ReRanker via Reinforcement Learning for Document Retrieval, aiming to provide a more effective and reliable solution for multimodal reranking tasks. MM-R5 is trained in two stages: supervised fine-tuning (SFT) and reinforcement learning (RL). In the SFT stage, we focus on improving instruction-following and guiding the model to generate complete and high-quality reasoning chains. To support this, we introduce a novel data construction strategy that produces rich, high-quality reasoning data. In the RL stage, we design a task-specific reward framework, including a reranking reward tailored for multimodal candidates and a composite template-based reward to further refine reasoning quality. We conduct extensive experiments on MMDocIR, a challenging public benchmark spanning multiple domains. MM-R5 achieves state-of-the-art performance on most metrics and delivers comparable results to much larger models on the remaining ones. Moreover, compared to the best retrieval-only method, MM-R5 improves recall@1 by over 4%. These results validate the effectiveness of our reasoning-enhanced training pipeline. Our code is available at https://github.com/i2vec/MM-R5 .

cs.AI↗
arXiv2025

FlightGPT: Towards Generalizable and Interpretable UAV Vision-and-Language Navigation with Vision-Language Models

Unmanned Aerial Vehicle (UAV) Vision-and-Language Navigation (VLN) is vital for applications such as disaster response, logistics delivery, and urban inspection. However, existing methods often struggle with insufficient multimodal fusion, weak generalization, and poor interpretability. To address these challenges, we propose FlightGPT, a novel UAV VLN framework built upon Vision-Language Models (VLMs) with powerful multimodal perception capabilities. We design a two-stage training pipeline: first, Supervised Fine-Tuning (SFT) using high-quality demonstrations to improve initialization and structured reasoning; then, Group Relative Policy Optimization (GRPO) algorithm, guided by a composite reward that considers goal accuracy, reasoning quality, and format compliance, to enhance generalization and adaptability. Furthermore, FlightGPT introduces a Chain-of-Thought (CoT)-based reasoning mechanism to improve decision interpretability. Extensive experiments on the city-scale dataset CityNav demonstrate that FlightGPT achieves state-of-the-art performance across all scenarios, with a 9.22\% higher success rate than the strongest baseline in unseen environments. Our implementation is publicly available.

cs.CL↗
arXiv2025

Search and Refine During Think: Facilitating Knowledge Refinement for Improved Retrieval-Augmented Reasoning

Large language models have demonstrated impressive reasoning capabilities but are inherently limited by their knowledge reservoir. Retrieval-augmented reasoning mitigates this limitation by allowing LLMs to query external resources, but existing methods often retrieve irrelevant or noisy information, hindering accurate reasoning. In this paper, we propose AutoRefine, a reinforcement learning post-training framework that adopts a new "search-and-refine-during-think" paradigm. AutoRefine introduces explicit knowledge refinement steps between successive search calls, enabling the model to iteratively filter, distill, and organize evidence before generating an answer. Furthermore, we incorporate tailored retrieval-specific rewards alongside answer correctness rewards using group relative policy optimization. Experiments on single-hop and multi-hop QA benchmarks demonstrate that AutoRefine significantly outperforms existing approaches, particularly in complex, multi-hop reasoning scenarios. Detailed analysis shows that AutoRefine issues frequent, higher-quality searches and synthesizes evidence effectively.

cs.CL↗
arXiv2025

GARF: Learning Generalizable 3D Reassembly for Real-World Fractures

3D reassembly is a challenging spatial intelligence task with broad applications across scientific domains. While large-scale synthetic datasets have fueled promising learning-based approaches, their generalizability to different domains is limited. Critically, it remains uncertain whether models trained on synthetic datasets can generalize to real-world fractures where breakage patterns are more complex. To bridge this gap, we propose GARF, a generalizable 3D reassembly framework for real-world fractures. GARF leverages fracture-aware pretraining to learn fracture features from individual fragments, with flow matching enabling precise 6-DoF alignments. At inference time, we introduce one-step preassembly, improving robustness to unseen objects and varying numbers of fractures. In collaboration with archaeologists, paleoanthropologists, and ornithologists, we curate Fractura, a diverse dataset for vision and learning communities, featuring real-world fracture types across ceramics, bones, eggshells, and lithics. Comprehensive experiments have shown our approach consistently outperforms state-of-the-art methods on both synthetic and real-world datasets, achieving 82.87\% lower rotation error and 25.15\% higher part accuracy. This sheds light on training on synthetic data to advance real-world 3D puzzle solving, demonstrating its strong generalization across unseen object shapes and diverse fracture types. GARF's code, data and demo are available at https://ai4ce.github.io/GARF/.

cs.CV↗
arXiv2025

Towards Unified and Lossless Latent Space for 3D Molecular Latent Diffusion Modeling

3D molecule generation is crucial for drug discovery and material science, requiring models to process complex multi-modalities, including atom types, chemical bonds, and 3D coordinates. A key challenge is integrating these modalities of different shapes while maintaining SE(3) equivariance for 3D coordinates. To achieve this, existing approaches typically maintain separate latent spaces for invariant and equivariant modalities, reducing efficiency in both training and sampling. In this work, we propose \textbf{U}nified Variational \textbf{A}uto-\textbf{E}ncoder for \textbf{3D} Molecular Latent Diffusion Modeling (\textbf{UAE-3D}), a multi-modal VAE that compresses 3D molecules into latent sequences from a unified latent space, while maintaining near-zero reconstruction error. This unified latent space eliminates the complexities of handling multi-modality and equivariance when performing latent diffusion modeling. We demonstrate this by employing the Diffusion Transformer--a general-purpose diffusion model without any molecular inductive bias--for latent generation. Extensive experiments on GEOM-Drugs and QM9 datasets demonstrate that our method significantly establishes new benchmarks in both \textit{de novo} and conditional 3D molecule generation, achieving leading efficiency and quality. On GEOM-Drugs, it reduces FCD by 72.6\% over the previous best result, while achieving over 70\% relative average improvements in geometric fidelity. Our code is released at https://github.com/lyc0930/UAE-3D/.

cs.LG↗
arXiv2025

Language-Enhanced Representation Learning for Single-Cell Transcriptomics

Single-cell RNA sequencing (scRNA-seq) offers detailed insights into cellular heterogeneity. Recent advancements leverage single-cell large language models (scLLMs) for effective representation learning. These models focus exclusively on transcriptomic data, neglecting complementary biological knowledge from textual descriptions. To overcome this limitation, we propose scMMGPT, a novel multimodal framework designed for language-enhanced representation learning in single-cell transcriptomics. Unlike existing methods, scMMGPT employs robust cell representation extraction, preserving quantitative gene expression data, and introduces an innovative two-stage pre-training strategy combining discriminative precision with generative flexibility. Extensive experiments demonstrate that scMMGPT significantly outperforms unimodal and multimodal baselines across key downstream tasks, including cell annotation and clustering, and exhibits superior generalization in out-of-distribution scenarios.

cs.LG↗
arXiv2025

Route Sparse Autoencoder to Interpret Large Language Models

Mechanistic interpretability of large language models (LLMs) aims to uncover the internal processes of information propagation and reasoning. Sparse autoencoders (SAEs) have demonstrated promise in this domain by extracting interpretable and monosemantic features. However, prior works primarily focus on feature extraction from a single layer, failing to effectively capture activations that span multiple layers. In this paper, we introduce Route Sparse Autoencoder (RouteSAE), a new framework that integrates a routing mechanism with a shared SAE to efficiently extract features from multiple layers. It dynamically assigns weights to activations from different layers, incurring minimal parameter overhead while achieving high interpretability and flexibility for targeted feature manipulation. We evaluate RouteSAE through extensive experiments on Llama-3.2-1B-Instruct. Specifically, under the same sparsity constraint of 64, RouteSAE extracts 22.5% more features than baseline SAEs while achieving a 22.3% higher interpretability score. These results underscore the potential of RouteSAE as a scalable and effective method for LLM interpretability, with applications in feature discovery and model intervention. Our codes are available at https://github.com/swei2001/RouteSAEs.

cs.LG↗