Siyuan Li

Siyuan Li, Hao Li, Jin Zhang et al. · tsinghua

Humans have the ability to reuse previously learned policies to solve new tasks quickly, and reinforcement learning (RL) agents can do the same by transferring knowledge from source policies to a related target task. Transfer RL methods can reshape the policy optimization objective (optimization transfer) or influence the behavior policy (behavior transfer) using source policies. However, selecting the appropriate source policy with limited samples to guide target policy learning has been a challenge. Previous methods introduce additional components, such as hierarchical policies or estimations of source policies' value functions, which can lead to non-stationary policy optimization or heavy sampling costs, diminishing transfer effectiveness. To address this challenge, we propose a novel transfer RL method that selects the source policy without training extra components. Our method utilizes the Q function in the actor-critic framework to guide policy selection, choosing the source policy with the largest one-step improvement over the current target policy. We integrate optimization transfer and behavior transfer (IOB) by regularizing the learned policy to mimic the guidance policy and combining them as the behavior policy. This integration significantly enhances transfer effectiveness, surpasses state-of-the-art transfer RL baselines in benchmark tasks, and improves final performance and knowledge transferability in continual learning scenarios. Additionally, we show that our optimization transfer technique is guaranteed to improve target policy learning.

Yufei Huang, Odin Zhang, Lirong Wu et al.

Accurate prediction of protein-ligand binding structures, a task known as molecular docking is crucial for drug design but remains challenging. While deep learning has shown promise, existing methods often depend on holo-protein structures (docked, and not accessible in realistic tasks) or neglect pocket sidechain conformations, leading to limited practical utility and unrealistic conformation predictions. To fill these gaps, we introduce an under-explored task, named flexible docking to predict poses of ligand and pocket sidechains simultaneously and introduce Re-Dock, a novel diffusion bridge generative model extended to geometric manifolds. Specifically, we propose energy-to-geometry mapping inspired by the Newton-Euler equation to co-model the binding energy and conformations for reflecting the energy-constrained docking generative process. Comprehensive experiments on designed benchmark datasets including apo-dock and cross-dock demonstrate our model's superior effectiveness and efficiency over current methods.

Lirong Wu, Zicheng Liu, Zelin Zang et al.

Though manifold-based clustering has become a popular research topic, we observe that one important factor has been omitted by these works, namely that the defined clustering loss may corrupt the local and global structure of the latent space. In this paper, we propose a novel Generalized Clustering and Multi-manifold Learning (GCML) framework with geometric structure preservation for generalized data, i.e., not limited to 2-D image data and has a wide range of applications in speech, text, and biology domains. In the proposed framework, manifold clustering is done in the latent space guided by a clustering loss. To overcome the problem that the clustering-oriented loss may deteriorate the geometric structure of the latent space, an isometric loss is proposed for preserving intra-manifold structure locally and a ranking loss for inter-manifold structure globally. Extensive experimental results have shown that GCML exhibits superior performance to counterparts in terms of qualitative visualizations and quantitative metrics, which demonstrates the effectiveness of preserving geometric structure.