Technical report: Improving the properties of molecules generated by LIMO

This technical report investigates variants of the Latent Inceptionism on Molecules (LIMO) framework to improve the properties of generated molecules. We conduct ablative studies of molecular representation, decoder model, and surrogate model training scheme. The experiments suggest that an autogressive Transformer decoder with GroupSELFIES achieves the best average properties for the random generation task.

Chain-of-Thought Predictive Control

We study generalizable policy learning from demonstrations for complex low-level control tasks (e.g., contact-rich object manipulations). We propose an imitation learning method that incorporates the idea of temporal abstraction and the planning capabilities from Hierarchical RL (HRL) in a novel and effective manner. As a step towards decision foundation models, our design can utilize scalable, albeit highly sub-optimal, demonstrations. Specifically, we find certain short subsequences of the demos, i.e. the chain-of-thought (CoT), reflect their hierarchical structures by marking the completion of subgoals in the tasks. Our model learns to dynamically predict the entire CoT as coherent and structured long-term action guidance and consistently outperforms typical two-stage subgoal-conditioned policies. On the other hand, such CoT facilitates generalizable policy learning as they exemplify the decision patterns shared among demos (even those with heavy noises and randomness). Our method, Chain-of-Thought Predictive Control (CoTPC), significantly outperforms existing ones on challenging low-level manipulation tasks from scalable yet highly sub-optimal demos.