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Yize Jiang

Publications and source records attributed to Yize Jiang.

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Lyapunov Guidance: A Unified Framework for Stabilizing Generative Flows

Flow matching has emerged as an effective framework for learning complex data distributions, but adapting pretrained flow models to new tasks often requires computationally expensive retraining. Post-training guidance provides a more efficient alternative, but existing methods are largely heuristic and offer no explicit stability guarantees. We address this limitation by proposing LyaGuide, a unified Lyapunov-guided framework that formulates flow guidance as a Lyapunov control problem. Our main theoretical result establishes an equivalence between guided flow matching and Lyapunov control, thereby unifying common guidance strategies, such as classifier guidance, reward guidance, and energy-based guidance, within a single control-theoretic framework. To enforce the Lyapunov condition, we introduce a pseudo-projection operator with a closed-form expression that endows learned or heuristic guidance terms with explicit stability guarantees. LyaGuide supports two practical settings: a model-driven setting, where the target guidance distribution is specified through a known Lyapunov function, and a data-driven setting, where the guidance is adapted from task-specific downstream data. LyaGuide is compatible with existing guidance methods, introduces minimal additional computational overhead, and is straightforward to integrate in practice. Extensive experiments on synthetic benchmarks, image inverse problems, reinforcement learning planning, and energy-based modeling demonstrate consistent improvements in sample quality, guidance fidelity, and robustness, while maintaining computational efficiency.

cs.LG

PoseX: AI Defeats Physics Approaches on Protein-Ligand Cross Docking

Existing protein-ligand docking studies typically focus on the self-docking scenario, which is less practical in real applications. Moreover, some studies involve heavy frameworks requiring extensive training, posing challenges for convenient and efficient assessment of docking methods. To fill these gaps, we design PoseX, an open-source benchmark to evaluate both self-docking and cross-docking, enabling a practical and comprehensive assessment of algorithmic advances. Specifically, we curated a novel dataset comprising 718 entries for self-docking and 1,312 entries for cross-docking; second, we incorporated 23 docking methods in three methodological categories, including physics-based methods (e.g., Schr\"odinger Glide), AI docking methods (e.g., DiffDock) and AI co-folding methods (e.g., AlphaFold3); third, we developed a relaxation method for post-processing to minimize conformational energy and refine binding poses; fourth, we built a leaderboard to rank submitted models in real-time. We derived some key insights and conclusions from extensive experiments: (1) AI approaches have consistently outperformed physics-based methods in overall docking success rate. (2) Most intra- and intermolecular clashes of AI approaches can be greatly alleviated with relaxation, which means combining AI modeling with physics-based post-processing could achieve excellent performance. (3) AI co-folding methods exhibit ligand chirality issues, except for Boltz-1x, which introduced physics-inspired potentials to fix hallucinations, suggesting modeling on stereochemistry improves the structural plausibility markedly. (4) Specifying binding pockets significantly promotes docking performance, indicating that pocket information can be leveraged adequately, particularly for AI co-folding methods, in future modeling efforts. The code, dataset, and leaderboard are released at https://github.com/CataAI/PoseX.

cs.LG