Mengge Li

Yifei Zhu, Jiahui Zhang, Jiawei Peng et al.

Obtaining 3D conformations of realistic polyatomic molecules at the quantum chemistry level remains challenging, and although recent machine learning advances offer promise, predicting large-molecule structures still requires substantial computational effort. Here, we introduce StoL, a diffusion model-based framework that enables rapid and knowledge-free generation of large molecular structures from small-molecule data. Remarkably, StoL assembles molecules in a LEGO-style fashion from scratch, without seeing the target molecules or any structures of comparable size during training. Given a SMILES input, it decomposes the molecule into chemically valid fragments, generates their 3D structures with a diffusion model trained on small molecules, and assembles them into diverse conformations. This fragment-based strategy eliminates the need for large-molecule training data while maintaining high scalability and transferability. By embedding chemical principles into key steps, StoL ensures faster convergence, chemically rational structures, and broad configurational coverage, as confirmed against DFT calculations.

Yijie Huang, Mengge Li, Xiang Yu et al.

This paper studies the continuous-time reinforcement learning (RL) for optimal switching problems across multiple regimes. We consider a type of exploratory formulation under entropy regularization where the agent randomizes both the timing of switches and the selection of regimes through the generator matrix of an associated continuous-time finite-state Markov chain. We establish the well-posedness of the associated system of Hamilton-Jacobi-Bellman (HJB) equations and provide a characterization of the optimal policy. The policy improvement and the convergence of the policy iterations are rigorously established by analyzing the system of equations. We also show the convergence of the value function in the exploratory formulation towards the value function in the classical formulation as the temperature parameter vanishes. Finally, a reinforcement learning algorithm is devised and implemented by invoking the policy evaluation based on the martingale characterization. Our numerical examples with the aid of neural networks illustrate the effectiveness of the proposed RL algorithm.