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Kun Li

Kun Li contributes to research discovery and scholarly infrastructure.

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Computation and Language Artificial Intelligence Machine Learning Computer Vision

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preprint2026arXiv

ConMax: Confidence-Maximizing Compression for Efficient Chain-of-Thought Reasoning

Recent breakthroughs in Large Reasoning Models (LRMs) have demonstrated that extensive Chain-of-Thought (CoT) generation is critical for enabling intricate cognitive behaviors, such as self-verification and backtracking, to solve complex tasks. However, this capability often leads to ``overthinking'', where models generate redundant reasoning paths that inflate computational costs without improving accuracy. While Supervised Fine-Tuning (SFT) on reasoning traces is a standard paradigm for the 'cold start' phase, applying existing compression techniques to these traces often compromises logical coherence or incurs prohibitive sampling costs. In this paper, we introduce ConMax (Confidence-Maximizing Compression), a novel reinforcement learning framework designed to automatically compress reasoning traces while preserving essential reasoning patterns. ConMax formulates compression as a reward-driven optimization problem, training a policy to prune redundancy by maximizing a weighted combination of answer confidence for predictive fidelity and thinking confidence for reasoning validity through a frozen auxiliary LRM. Extensive experiments across five reasoning datasets demonstrate that ConMax achieves a superior efficiency-performance trade-off. Specifically, it reduces inference length by 43% over strong baselines at the cost of a mere 0.7% dip in accuracy, proving its effectiveness in generating high-quality, efficient training data for LRMs.

preprint2026arXiv

Discovery and Reinforcement of Tool-Integrated Reasoning Chains via Rollout Trees

Tool-Integrated Reasoning has emerged as a key paradigm to augment Large Language Models (LLMs) with computational capabilities, yet integrating tool-use into long Chain-of-Thought (long CoT) remains underexplored, largely due to the scarcity of training data and the challenge of integrating tool-use without compromising the model's intrinsic long-chain reasoning. In this paper, we introduce DART (Discovery And Reinforcement of Tool-Integrated Reasoning Chains via Rollout Trees), a reinforcement learning framework that enables spontaneous tool-use during long CoT reasoning without human annotation. DART operates by constructing dynamic rollout trees during training to discover valid tool-use opportunities, branching out at promising positions to explore diverse tool-integrated trajectories. Subsequently, a tree-based process advantage estimation identifies and credits specific sub-trajectories where tool invocation positively contributes to the solution, effectively reinforcing these beneficial behaviors. Extensive experiments on challenging benchmarks like AIME and GPQA-Diamond demonstrate that DART significantly outperforms existing methods, successfully harmonizing tool execution with long CoT reasoning.

preprint2026arXiv

FOF-X: Towards Real-time Detailed Human Reconstruction from a Single Image

We introduce FOF-X for real-time reconstruction of detailed human geometry from a single image. Balancing real-time speed against high-quality results is a persistent challenge, mainly due to the high computational demands of existing 3D representations. To address this, we propose Fourier Occupancy Field (FOF), an efficient 3D representation by learning the Fourier series. The core of FOF is to factorize a 3D occupancy field into a 2D vector field, retaining topology and spatial relationships within the 3D domain while facilitating compatibility with 2D convolutional neural networks. Such a representation bridges the gap between 3D and 2D domains, enabling the integration of human parametric models as priors and enhancing the reconstruction robustness. Based on FOF, we design a new reconstruction framework, FOF-X, to avoid the performance degradation caused by texture and lighting. This enables our real-time reconstruction system to better handle the domain gap between training images and real images. Additionally, in FOF-X, we enhance the inter-conversion algorithms between FOF and mesh representations with a Laplacian constraint and an automaton-based discontinuity matcher, improving both quality and robustness. We validate the strengths of our approach on different datasets and real-captured data, where FOF-X achieves new state-of-the-art results. The code has already been released for research purposes at https://cic.tju.edu.cn/faculty/likun/projects/FOFX/index.html.

preprint2026arXiv

From Single-Step Edit Response to Multi-Step Molecular Optimization

Conditional molecular optimization aims to edit a molecule to realize a specified property shift. In practice, structurally similar molecule data is scarce, while decisions are inherently action-level: at each step, the system must select one local structural edit from a candidate set that is strictly filtered by chemical feasibility rules. This level mismatch between supervision and decision makes oracle-in-the-loop search unstable in molecular optimization. Regressing on property differences between molecule pairs improves data efficiency but relies on oracle-in-the-loop search, entangling transformation effects with global context and providing limited guidance for selecting the next feasible edit, often resorting to oracle-in-the-loop search. For this reason, we propose a response-oriented discrete edit optimization approach comprising two tightly coupled components: a single-step molecular edit response predictor (SMER) and a multi-step planner that composes local predictions into optimization trajectories via guided tree search (SMER-Opt). The approach learns a directional evaluation model over edit actions to support constraint-aware planning. It mines weakly related molecule pairs and decomposes their structural differences into minimal edit units, turning endpoint property annotations into process-level supervision and yielding reusable, transferable action primitives. A directional edit evaluator then scores feasible candidate edits by their likelihood of moving the molecule toward the desired property change, substantially reducing dependence on external evaluator queries at decision time. Code is available at https://anonymous.4open.science/r/SMER.

preprint2026arXiv

Rethinking Molecular OOD Generalization via Target-Aware Source Selection

Robust prediction of molecular properties under extreme out-of-distribution (OOD) scenarios is a pivotal bottleneck in AI-driven drug discovery. Current scaffold-splitting protocols fail to obstruct microscopic semantic overlap, predisposing models to shortcut learning and overestimating their true extrapolation capability; meanwhile, conventional domain adaptation paradigms suffer under extreme structural shifts, as blindly aligning heterogeneous source libraries injects topological noise and triggers negative transfer. To address these two challenges, scaffold-cluster out-of-distribution performance evaluation benchmark (SCOPE-BENCH), a benchmark built on cluster-level partitioning in an explicit physicochemical descriptor space, is proposed alongside policy optimization for multi-source adaptation (POMA), a framework that formulates knowledge transfer as a retrieve-compose-adapt pipeline: labeled source scaffolds structurally close to the unlabeled target are first identified as proxy targets; a reinforcement learning policy then adaptively selects the optimal source subset from an exponentially large candidate pool; and dual-scale domain adaptation is finally performed at macroscopic topological and microscopic pharmacophore scales. Evaluations show that prediction errors of state-of-the-art 3D molecular models surge by up to 8.0x on SCOPE-BENCH with a mean of 5.9x, while POMA achieves up to an 11.2% reduction in mean absolute error with an average relative improvement of 6.2% across diverse backbone architectures. Code is available at https://anonymous.4open.science/r/Molecular-OOD-Code-73F6.

preprint2026arXiv

TreePS-RAG: Tree-based Process Supervision for Reinforcement Learning in Agentic RAG

Agentic retrieval-augmented generation (RAG) formulates question answering as a multi-step interaction between reasoning and information retrieval, and has recently been advanced by reinforcement learning (RL) with outcome-based supervision. While effective, relying solely on sparse final rewards limits step-wise credit assignment and provides weak guidance for intermediate reasoning and actions. Recent efforts explore process-level supervision, but typically depend on offline constructed training data, which risks distribution shift, or require costly intermediate annotations. We present TreePS-RAG, an online, tree-based RL framework for agentic RAG that enables step-wise credit assignment while retaining standard outcome-only rewards. Our key insight is to model agentic RAG reasoning as a rollout tree, where each reasoning step naturally maps to a node. This tree structure allows step utility to be estimated via Monte Carlo estimation over its descendant outcomes, yielding fine-grained process advantages without requiring intermediate labels. To make this paradigm practical, we introduce an efficient online tree construction strategy that preserves exploration diversity under a constrained computational budget. With a rollout cost comparable to strong baselines like Search-R1, experiments on seven multi-hop and general QA benchmarks across multiple model scales show that TreePS-RAG consistently and significantly outperforms both outcome-supervised and leading process-supervised RL methods.

preprint2026arXiv

When Molecular Similarity Works: Property Cliffs Reveal Hidden Errors

Accurate prediction of molecular properties underpins drug discovery and material design, yet even state-of-the-art models remain vulnerable to localized failure modes that aggregate metrics cannot detect. The places where molecular similarity should be most helpful are also places where standard evaluation can be most misleading. Property cliffs expose this gap: structurally similar molecules can still differ sharply in target property, so models with competitive overall performance may fail in high-risk local neighborhoods. To expose and mitigate this failure mode, CliffSplit, a cliff-aware evaluation protocol that constructs locally supported, cliff-exposed test cases, and CliffLoss, a model-agnostic train-only mitigation mechanism for cliff-sensitive errors, are introduced. Experiments on three QM9 targets and three MoleculeNet tasks across five backbones show that CliffSplit reveals at least 15% higher error in cliff-heavy QM9 regions, while CliffLoss reduces the cliff-to-smooth error gap by up to 30% on Lipophilicity and improves overall MAE by 9.7%. Together, these results turn molecular similarity failure from a descriptive anomaly into a benchmarked evaluation problem for molecular machine learning. The code is available at https://anonymous.4open.science/r/Cliff_Loss.

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