Pan Li
Publications
CVPO: Enhancing LLM Reinforcement Learning Reasoning via Value-Variance Adaptation and Dynamic Curriculum Learning
Reinforcement learning (RL) has emerged as an effective method for enhancing the reasoning capabilities of large language models (LLMs). However, existing methods suffer from insufficient precision in feedback on generated answer trajectories and exhibit the phenomenon of problem difficulty drift. To address these challenges, we propose CVPO - Curriculum-guided Value-Variance Policy Optimization. At the response trajectory level, we find that token-level value-variance correlates with exploration intensity. Our theoretical analysis shows this variance bounds policy update magnitude. We then use the estimated trajectory value-variance to quantify the intrinsic randomness in generation. Based on this, we design a variance-aware advantage adjustment mechanism for different reward types. At the question level, we introduce a dynamic curriculum weighting method that adapts to question difficulty. This helps the model focus on tasks matched to its current ability during each training stage. Experimental results show our method outperforms strong value-based baselines like VAPO. It achieves better performance and stronger exploration, enabling more accurate and robust reasoning in language models across various math tasks.
Rethinking Diffusion Models with Symmetries through Canonicalization with Applications to Molecular Graph Generation
Many generative tasks in chemistry and science involve distributions invariant to group symmetries (e.g., permutation and rotation). A common strategy enforces invariance and equivariance through architectural constraints such as equivariant denoisers and invariant priors. In this paper, we challenge this tradition through the alternative canonicalization perspective: first map each sample to an orbit representative with a canonical pose or order, train an unconstrained (non-equivariant) diffusion or flow model on the canonical slice, and finally recover the invariant distribution by sampling a random symmetry transform at generation time. Building on a formal quotient-space perspective, our work provides a comprehensive theory of canonical diffusion by proving: (i) the correctness, universality and superior expressivity of canonical generative models over invariant targets; (ii) canonicalization accelerates training by removing diffusion score complexity induced by group mixtures and reducing conditional variance in flow matching. We then show that aligned priors and optimal transport act complementarily with canonicalization and further improves training efficiency. We instantiate the framework for molecular graph generation under $S_n \times SE(3)$ symmetries. By leveraging geometric spectra-based canonicalization and mild positional encodings, canonical diffusion significantly outperforms equivariant baselines in 3D molecule generation tasks, with similar or even less computation. Moreover, with a novel architecture Canon, CanonFlow achieves state-of-the-art performance on the challenging GEOM-DRUG dataset, and the advantage remains large in few-step generation.
Scalable Spatio-Temporal SE(3) Diffusion for Long-Horizon Protein Dynamics
Molecular dynamics (MD) simulations remain the gold standard for studying protein dynamics, but their computational cost limits access to biologically relevant timescales. Recent generative models have shown promise in accelerating simulations, yet they struggle with long-horizon generation due to architectural constraints, error accumulation, and inadequate modeling of spatio-temporal dynamics. We present STAR-MD (Spatio-Temporal Autoregressive Rollout for Molecular Dynamics), a scalable SE(3)-equivariant diffusion model that generates physically plausible protein trajectories over microsecond timescales. Our key innovation is a causal diffusion transformer with joint spatio-temporal attention that efficiently captures complex space-time dependencies while avoiding the memory bottlenecks of existing methods. On the standard ATLAS benchmark, STAR-MD achieves state-of-the-art performance across all metrics--substantially improving conformational coverage, structural validity, and dynamic fidelity compared to previous methods. STAR-MD successfully extrapolates to generate stable microsecond-scale trajectories where baseline methods fail catastrophically, maintaining high structural quality throughout the extended rollout. Our comprehensive evaluation reveals severe limitations in current models for long-horizon generation, while demonstrating that STAR-MD's joint spatio-temporal modeling enables robust dynamics simulation at biologically relevant timescales, paving the way for accelerated exploration of protein function.