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Chao Qu

Publications and source records attributed to Chao Qu.

At least 19 recordsLinked to original sources
arXiv2026

Start Classifying: Categorical Critics for LLM Reinforcement Learning

Proximal Policy Optimization (PPO) for large language models typically trains its critic by mean-squared-error (MSE) regression on scalar value targets. Although scalar MSE is statistically valid for estimating the conditional expected return, sparse binary rewards in reinforcement learning with verifiable rewards (RLVR) make critic optimization and calibration especially consequential: small value errors directly distort the scalar advantages used by PPO. We study whether a classification-based training objective can improve this critic signal. HL-Gauss PPO replaces the scalar MSE head with a categorical predictor over a discretized value support, trained by cross-entropy against smoothed HL-Gauss targets. Its output is decoded to a scalar expectation for standard GAE and PPO; the actor update is therefore unchanged and is not distributional. Across mathematical reasoning, tool-augmented math, and Search-R1, and on both Qwen2.5 and Qwen3 backbones, HL-Gauss PPO consistently improves over strong PPO and DAPO baselines. Controls with one-hot, two-hot, and Bernoulli two-bin critics show that neither a larger output head nor binary classification alone explains the gains. On a common collection of reasoning prefixes, HL-Gauss improves Brier score and calibration error and yields more symmetric, lower-variance advantages. These results position categorical value learning as an effective optimization surrogate for PPO critics in RLVR.

cs.LG↗
arXiv2026

Internalizing the Future: A Unified Agentic Training Paradigm for World Model Planning

Large language model (LLM) agents have demonstrated strong capability in sequential decision-making, yet they remains fundamentally reactive in long-horizon tasks. Unlike humans who employ "what-if" reasoning to evaluate potential plans before commitment, standard agents lack an internal world model to simulate future outcomes. Therefore, we propose to internalize future-aware planning by training a single autoregressive model to verbalize both a prospective state rollout and a plan-conditioned success estimate-a textual analogue of the Q-value. Crucially, we identify a format-capability gap: simply fine-tuning agents on look-ahead traces during post-training leads to superficial mimicry of foresight without genuine predictive grounding. To bridge this gap, we introduce a three-stage training paradigm: (i) World Model Agentic Mid-Training (WM-AMT) to inject latent predictive capabilities into the policy; (ii) Format-Eliciting SFT (FE-SFT) to structure this injected capability; and (iii) Foresight-Conditioned Reinforcement Learning (FC-RL) to refine the calibration and utility of the generated simulations. Evaluated on search and mathematical reasoning tasks, our approach consistently outperforms other training baselines. Our results demonstrate that effective internal world modeling in LLM agents requires a capability-first training pipeline to achieve grounded and calibrated foresight.

cs.AI↗
arXiv2026

Nested Spatio-Temporal Time Series Forecasting

Spatiotemporal forecasting is critical for real-world applications like traffic management, yet capturing reliable interactions remains challenging under noisy and non-stationary conditions. Existing methods primarily rely on historical spatial priors, often failing to account for evolving temporal correlations and suffering from systematic errors. In this work, we propose a nested forecasting framework that couples future macro-level regional trends with micro-level historical observations, enabling top-down guidance from abstract future representations for fine-grained forecasting. Specifically, we employ a spectral clustering-based approach to construct semantically coherent regions, providing both theoretical and empirical evidence that this representation effectively filters systematic noise while preserving essential trends. Building on this, we develop a progressive coarse-to-fine predictor to integrate these representative features into the inference process. This enables the model to leverage trend predictions to anticipate dynamic anomalies, such as periodic offsets, in advance. Furthermore, extensive experiments on multiple high-dimensional datasets demonstrate that our method consistently outperforms state-of-the-art baselines, validating the effectiveness of future macro-guided nested forecasting.

cs.LG↗
arXiv2026

Uni-ViGU: Towards Unified Video Generation and Understanding via A Diffusion-Based Video Generator

Unified multimodal models integrating visual understanding and generation face a fundamental challenge: visual generation incurs substantially higher computational costs than understanding, particularly for video. This imbalance motivates us to invert the conventional paradigm: rather than extending understanding-centric MLLMs to support generation, we propose Uni-ViGU, a framework that unifies video generation and understanding by extending a video generator as the foundation. We introduce a unified flow method that performs continuous flow matching for video and discrete flow matching for text within a single process, enabling coherent multimodal generation. We further propose a modality-driven MoE-based framework that augments Transformer blocks with lightweight layers for text generation while preserving generative priors. To repurpose generation knowledge for understanding, we design a bidirectional training mechanism with two stages: Knowledge Recall reconstructs input prompts to leverage learned text-video correspondences, while Capability Refinement fine-tunes on detailed captions to establish discriminative shared representations. Experiments demonstrate that Uni-ViGU achieves competitive performance on both video generation and understanding, validating generation-centric architectures as a scalable path toward unified multimodal intelligence. Project Page and Code: https://fr0zencrane.github.io/uni-vigu-page/.

cs.CV↗
arXiv2026

Suiren-1.0 Technical Report: A Family of Molecular Foundation Models

We introduce Suiren-1.0, a family of molecular foundation models for the accurate modeling of diverse organic systems. Suiren-1.0 comprising three specialized variants (Suiren-Base, Suiren-Dimer, and Suiren-ConfAvg) is integrated within an algorithmic framework that bridges the gap between 3D conformational geometry and 2D statistical ensemble spaces. We first pre-train Suiren-Base (1.8B parameters) on a 70M-sample Density Functional Theory dataset using spatial self-supervision and SE(3)-equivariant architectures, achieving robust performance in quantum property prediction. Suiren-Dimer extends this capability through continued pre-training on 13.5M intermolecular interaction samples. To enable efficient downstream application, we propose Conformation Compression Distillation (CCD), a diffusion-based framework that distills complex 3D structural representations into 2D conformation-averaged representations. This yields the lightweight Suiren-ConfAvg, which generates high-fidelity representations from SMILES or molecular graphs. Our extensive evaluations demonstrate that Suiren-1.0 establishes state-of-the-art results across a range of tasks. All models and benchmarks are open-sourced.

physics.chem-ph↗
arXiv2026

DyJR: Preserving Diversity in Reinforcement Learning with Verifiable Rewards via Dynamic Jensen-Shannon Replay

While Reinforcement Learning (RL) enhances Large Language Model reasoning, on-policy algorithms like GRPO are sample-inefficient as they discard past rollouts. Existing experience replay methods address this by reusing accurate samples for direct policy updates, but this often incurs high computational costs and causes mode collapse via overfitting. We argue that historical data should prioritize sustaining diversity rather than simply reinforcing accuracy. To this end, we propose Dynamic Jensen-Shannon Replay (DyJR), a simple yet effective regularization framework using a dynamic reference distribution from recent trajectories. DyJR introduces two innovations: (1) A Time-Sensitive Dynamic Buffer that uses FIFO and adaptive sizing to retain only temporally proximal samples, synchronizing with model evolution; and (2) Jensen-Shannon Divergence Regularization, which replaces direct gradient updates with a distributional constraint to prevent diversity collapse. Experiments on mathematical reasoning and Text-to-SQL benchmarks demonstrate that DyJR significantly outperforms GRPO as well as baselines such as RLEP and Ex-GRPO, while maintaining training efficiency comparable to the original GRPO. Furthermore, from the perspective of Rank-$k$ token probability evolution, we show that DyJR enhances diversity and mitigates over-reliance on Rank-1 tokens, elucidating how specific sub-modules of DyJR influence the training dynamics.

cs.LG↗
arXiv2026

SQL-ASTRA: Alleviating Sparse Feedback in Agentic SQL via Column-Set Matching and Trajectory Aggregation

Agentic Reinforcement Learning (RL) shows promise for complex tasks, but Text-to-SQL remains mostly restricted to single-turn paradigms. A primary bottleneck is the credit assignment problem. In traditional paradigms, rewards are determined solely by the final-turn feedback, which ignores the intermediate process and leads to ambiguous credit evaluation. To address this, we propose Agentic SQL, a framework featuring a universal two-tiered reward mechanism designed to provide effective trajectory-level evaluation and dense step-level signals. First, we introduce Aggregated Trajectory Reward (ATR) to resolve multi-turn credit assignment. Using an asymmetric transition matrix, ATR aggregates process-oriented scores to incentivize continuous improvement. Leveraging Lyapunov stability theory, we prove ATR acts as an energy dissipation operator, guaranteeing a cycle-free policy and monotonic convergence. Second, Column-Set Matching Reward (CSMR) provides immediate step-level rewards to mitigate sparsity. By executing queries at each turn, CSMR converts binary (0/1) feedback into dense [0, 1] signals based on partial correctness. Evaluations on BIRD show a 5% gain over binary-reward GRPO. Notably, our approach outperforms SOTA Arctic-Text2SQL-R1-7B on BIRD and Spider 2.0 using identical models, propelling Text-to-SQL toward a robust multi-turn agent paradigm.

cs.AI↗
arXiv2026

PET-F2I: A Comprehensive Benchmark and Parameter-Efficient Fine-Tuning of LLMs for PET/CT Report Impression Generation

PET/CT imaging is pivotal in oncology and nuclear medicine, yet summarizing complex findings into precise diagnostic impressions is labor-intensive. While LLMs have shown promise in medical text generation, their capability in the highly specialized domain of PET/CT remains underexplored. We introduce PET-F2I-41K (PET Findings-to-Impression Benchmark), a large-scale benchmark for PET/CT impression generation using LLMs, constructed from over 41k real-world reports. Using PET-F2I-41K, we conduct a comprehensive evaluation of 27 models across proprietary frontier LLMs, open-source generalist models, and medical-domain LLMs, and we develop a domain-adapted 7B model (PET-F2I-7B) fine-tuned from Qwen2.5-7B-Instruct via LoRA. Beyond standard NLG metrics (e.g., BLEU-4, ROUGE-L, BERTScore), we propose three clinically grounded metrics - Entity Coverage Rate (ECR), Uncovered Entity Rate (UER), and Factual Consistency Rate (FCR) - to assess diagnostic completeness and factual reliability. Experiments reveal that neither frontier nor medical-domain LLMs perform adequately in zero-shot settings. In contrast, PET-F2I-7B achieves substantial gains (e.g., 0.708 BLEU-4) and a 3.0x improvement in entity coverage over the strongest baseline, while offering advantages in cost, latency, and privacy. Beyond this modeling contribution, PET-F2I-41K establishes a standardized evaluation framework to accelerate the development of reliable and clinically deployable reporting systems for PET/CT.

cs.CV↗
arXiv2026

Equivariant Asynchronous Diffusion: An Adaptive Denoising Schedule for Accelerated Molecular Conformation Generation

Recent 3D molecular generation methods primarily use asynchronous auto-regressive or synchronous diffusion models. While auto-regressive models build molecules sequentially, they're limited by a short horizon and a discrepancy between training and inference. Conversely, synchronous diffusion models denoise all atoms at once, offering a molecule-level horizon but failing to capture the causal relationships inherent in hierarchical molecular structures. We introduce Equivariant Asynchronous Diffusion (EAD) to overcome these limitations. EAD is a novel diffusion model that combines the strengths of both approaches: it uses an asynchronous denoising schedule to better capture molecular hierarchy while maintaining a molecule-level horizon. Since these relationships are often complex, we propose a dynamic scheduling mechanism to adaptively determine the denoising timestep. Experimental results show that EAD achieves state-of-the-art performance in 3D molecular generation.

cs.LG↗
arXiv2025

Count Counts: Motivating Exploration in LLM Reasoning with Count-based Intrinsic Rewards

Reinforcement Learning (RL) has become a compelling way to strengthen the multi step reasoning ability of Large Language Models (LLMs). However, prevalent RL paradigms still lean on sparse outcome-based rewards and limited exploration, which often drives LLMs toward repetitive and suboptimal reasoning patterns. In this paper, we study the central question of how to design exploration for LLM reasoning and introduce MERCI (Motivating Exploration in LLM Reasoning with Count-based Intrinsic Rewards), a novel RL algorithm that augments policy optimization with a principled intrinsic reward. Building on the idea of count-based exploration, MERCI leverages a lightweight Coin Flipping Network (CFN) to estimate the pseudo count and further epistemic uncertainty over reasoning trajectories, and converts them into an intrinsic reward that values novelty while preserving the learning signal from task rewards. We integrate MERCI into some advanced RL frameworks like Group Relative Policy Optimization (GRPO). Experiments on complex reasoning benchmarks demonstrate that MERCI encourages richer and more varied chains of thought, significantly improves performance over strong baselines, and helps the policy escape local routines to discover better solutions. It indicates that our targeted intrinsic motivation can make exploration reliable for language model reasoning.

cs.AI↗
arXiv2025

Atomic Thinking of LLMs: Decoupling and Exploring Mathematical Reasoning Abilities

Large Language Models (LLMs) have demonstrated outstanding performance in mathematical reasoning capabilities. However, we argue that current large-scale reasoning models primarily rely on scaling up training datasets with diverse mathematical problems and long thinking chains, which raises questions about whether LLMs genuinely acquire mathematical concepts and reasoning principles or merely remember the training data. In contrast, humans tend to break down complex problems into multiple fundamental atomic capabilities. Inspired by this, we propose a new paradigm for evaluating mathematical atomic capabilities. Our work categorizes atomic abilities into two dimensions: (1) field-specific abilities across four major mathematical fields, algebra, geometry, analysis, and topology, and (2) logical abilities at different levels, including conceptual understanding, forward multi-step reasoning with formal math language, and counterexample-driven backward reasoning. We propose corresponding training and evaluation datasets for each atomic capability unit, and conduct extensive experiments about how different atomic capabilities influence others, to explore the strategies to elicit the required specific atomic capability. Evaluation and experimental results on advanced models show many interesting discoveries and inspirations about the different performances of models on various atomic capabilities and the interactions between atomic capabilities. Our findings highlight the importance of decoupling mathematical intelligence into atomic components, providing new insights into model cognition and guiding the development of training strategies toward a more efficient, transferable, and cognitively grounded paradigm of "atomic thinking".

cs.CL↗
arXiv2025

Unleashing Flow Policies with Distributional Critics

Flow-based policies have recently emerged as a powerful tool in offline and offline-to-online reinforcement learning, capable of modeling the complex, multimodal behaviors found in pre-collected datasets. However, the full potential of these expressive actors is often bottlenecked by their critics, which typically learn a single, scalar estimate of the expected return. To address this limitation, we introduce the Distributional Flow Critic (DFC), a novel critic architecture that learns the complete state-action return distribution. Instead of regressing to a single value, DFC employs flow matching to model the distribution of return as a continuous, flexible transformation from a simple base distribution to the complex target distribution of returns. By doing so, DFC provides the expressive flow-based policy with a rich, distributional Bellman target, which offers a more stable and informative learning signal. Extensive experiments across D4RL and OGBench benchmarks demonstrate that our approach achieves strong performance, especially on tasks requiring multimodal action distributions, and excels in both offline and offline-to-online fine-tuning compared to existing methods.

cs.LG↗
arXiv2025

The Choice of Divergence: A Neglected Key to Mitigating Diversity Collapse in Reinforcement Learning with Verifiable Reward

A central paradox in fine-tuning Large Language Models (LLMs) with Reinforcement Learning with Verifiable Reward (RLVR) is the frequent degradation of multi-attempt performance (Pass@k) despite improvements in single-attempt accuracy (Pass@1). This is often accompanied by catastrophic forgetting, where models lose previously acquired skills. While various methods have been proposed, the choice and function of the divergence term have been surprisingly unexamined as a proactive solution. We argue that standard RLVR objectives -- both those using the mode-seeking reverse KL-divergence and those forgoing a divergence term entirely -- lack a crucial mechanism for knowledge retention. The reverse-KL actively accelerates this decay by narrowing the policy, while its absence provides no safeguard against the model drifting from its diverse knowledge base. We propose a fundamental shift in perspective: using the divergence term itself as the solution. Our framework, Diversity-Preserving Hybrid RL (DPH-RL), leverages mass-covering f-divergences (like forward-KL and JS-divergence) to function as a rehearsal mechanism. By continuously referencing the initial policy, this approach forces the model to maintain broad solution coverage. Extensive experiments on math and SQL generation demonstrate that DPH-RL not only resolves the Pass@k degradation but improves both Pass@1 and Pass@k in- and out-of-domain. Additionally, DPH-RL is more training-efficient because it computes f-divergence using generator functions, requiring only sampling from the initial policy and no online reference model. Our work highlights a crucial, overlooked axis for improving RLVR, demonstrating that the proper selection of a divergence measure is a powerful tool for building more general and diverse reasoning models.

cs.LG↗
arXiv2025

Guiding Diffusion Models with Reinforcement Learning for Stable Molecule Generation

Generating physically realistic 3D molecular structures remains a core challenge in molecular generative modeling. While diffusion models equipped with equivariant neural networks have made progress in capturing molecular geometries, they often struggle to produce equilibrium structures that adhere to physical principles such as force field consistency. To bridge this gap, we propose Reinforcement Learning with Physical Feedback (RLPF), a novel framework that extends Denoising Diffusion Policy Optimization to 3D molecular generation. RLPF formulates the task as a Markov decision process and applies proximal policy optimization to fine-tune equivariant diffusion models. Crucially, RLPF introduces reward functions derived from force-field evaluations, providing direct physical feedback to guide the generation toward energetically stable and physically meaningful structures. Experiments on the QM9 and GEOM-drug datasets demonstrate that RLPF significantly improves molecular stability compared to existing methods. These results highlight the value of incorporating physics-based feedback into generative modeling. The code is available at: https://github.com/ZhijianZhou/RLPF/tree/verl_diffusion.

cs.LG↗
arXiv2025

Constraints-Guided Diffusion Reasoner for Neuro-Symbolic Learning

Enabling neural networks to learn complex logical constraints and fulfill symbolic reasoning is a critical challenge. Bridging this gap often requires guiding the neural network's output distribution to move closer to the symbolic constraints. While diffusion models have shown remarkable generative capability across various domains, we employ the powerful architecture to perform neuro-symbolic learning and solve logical puzzles. Our diffusion-based pipeline adopts a two-stage training strategy: the first stage focuses on cultivating basic reasoning abilities, while the second emphasizes systematic learning of logical constraints. To impose hard constraints on neural outputs in the second stage, we formulate the diffusion reasoner as a Markov decision process and innovatively fine-tune it with an improved proximal policy optimization algorithm. We utilize a rule-based reward signal derived from the logical consistency of neural outputs and adopt a flexible strategy to optimize the diffusion reasoner's policy. We evaluate our methodology on some classical symbolic reasoning benchmarks, including Sudoku, Maze, pathfinding and preference learning. Experimental results demonstrate that our approach achieves outstanding accuracy and logical consistency among neural networks.

cs.AI↗
arXiv2025

Uni-cot: Towards Unified Chain-of-Thought Reasoning Across Text and Vision

Chain-of-Thought (CoT) reasoning has been widely adopted to enhance Large Language Models (LLMs) by decomposing complex tasks into simpler, sequential subtasks. However, extending CoT to vision-language reasoning tasks remains challenging, as it often requires interpreting transitions of visual states to support reasoning. Existing methods often struggle with this due to limited capacity of modeling visual state transitions or incoherent visual trajectories caused by fragmented architectures. To overcome these limitations, we propose Uni-CoT, a Unified Chain-of-Thought framework that enables coherent and grounded multimodal reasoning within a single unified model. The key idea is to leverage a model capable of both image understanding and generation to reason over visual content and model evolving visual states. However, empowering a unified model to achieve that is non-trivial, given the high computational cost and the burden of training. To address this, Uni-CoT introduces a novel two-level reasoning paradigm: A Macro-Level CoT for high-level task planning and A Micro-Level CoT for subtask execution. This design significantly reduces the computational overhead. Furthermore, we introduce a structured training paradigm that combines interleaved image-text supervision for macro-level CoT with multi-task objectives for micro-level CoT. Together, these innovations allow Uni-CoT to perform scalable and coherent multi-modal reasoning. Furthermore, thanks to our design, all experiments can be efficiently completed using only 8 A100 GPUs with 80GB VRAM each. Experimental results on reasoning-driven image generation benchmark (WISE) and editing benchmarks (RISE and KRIS) indicates that Uni-CoT demonstrates SOTA performance and strong generalization, establishing Uni-CoT as a promising solution for multi-modal reasoning. Project Page and Code: https://sais-fuxi.github.io/projects/uni-cot/

cs.CV↗
arXiv2025

Equivariant Spherical Transformer for Efficient Molecular Modeling

Equivariant Graph Neural Networks (GNNs) have significantly advanced the modeling of 3D molecular structure by leveraging group representations. However, their message passing, heavily relying on Clebsch-Gordan tensor product convolutions, suffers from restricted expressiveness due to the limited non-linearity and low degree of group representations. To overcome this, we introduce the Equivariant Spherical Transformer (EST), a novel plug-and-play framework that applies a Transformer-like architecture to the Fourier spatial domain of group representations. EST achieves higher expressiveness than conventional models while preserving the crucial equivariant inductive bias through a uniform sampling strategy of spherical Fourier transforms. As demonstrated by our experiments on challenging benchmarks like OC20 and QM9, EST-based models achieve state-of-the-art performance. For the complex molecular systems within OC20, small models empowered by EST can outperform some larger models and those using additional data. In addition to demonstrating such strong expressiveness,we provide both theoretical and experimental validation of EST's equivariance as well, paving the way for new research in this area.

cs.LG↗
arXiv2025

VL-Rethinker: Incentivizing Self-Reflection of Vision-Language Models with Reinforcement Learning

Recently, slow-thinking systems like GPT-o1 and DeepSeek-R1 have demonstrated great potential in solving challenging problems through explicit reflection. They significantly outperform the best fast-thinking models, such as GPT-4o, on various math and science benchmarks. However, their multimodal reasoning capabilities remain on par with fast-thinking models. For instance, GPT-o1's performance on benchmarks like MathVista, MathVerse, and MathVision is similar to fast-thinking models. In this paper, we aim to enhance the slow-thinking capabilities of vision-language models using reinforcement learning (without relying on distillation) to advance the state of the art. First, we adapt the GRPO algorithm with a novel technique called Selective Sample Replay (SSR) to address the vanishing advantages problem. While this approach yields strong performance, the resulting RL-trained models exhibit limited self-reflection or self-verification. To further encourage slow-thinking, we introduce Forced Rethinking, which appends a rethinking trigger token to the end of rollouts in RL training, explicitly enforcing a self-reflection reasoning step. By combining these two techniques, our model, VL-Rethinker, advances state-of-the-art scores on MathVista, MathVerse to achieve 80.4%, 63.5% respectively. VL-Rethinker also achieves open-source SoTA on multi-disciplinary benchmarks such as MathVision, MMMU-Pro, EMMA, and MEGA-Bench, narrowing the gap with OpenAI-o1. Our empirical results show the effectiveness of our approaches.

cs.LG↗