Adriana Hugessen

Raj Ghugare, Santiago Miret, Adriana Hugessen et al.

Reinforcement learning (RL) over text representations can be effective for finding high-value policies that can search over graphs. However, RL requires careful structuring of the search space and algorithm design to be effective in this challenge. Through extensive experiments, we explore how different design choices for text grammar and algorithmic choices for training can affect an RL policy's ability to generate molecules with desired properties. We arrive at a new RL-based molecular design algorithm (ChemRLformer) and perform a thorough analysis using 25 molecule design tasks, including computationally complex protein docking simulations. From this analysis, we discover unique insights in this problem space and show that ChemRLformer achieves state-of-the-art performance while being more straightforward than prior work by demystifying which design choices are actually helpful for text-based molecule design.

Daniel Lawson, Adriana Hugessen, Charlotte Cloutier et al.

While goal-conditioned behavior cloning (GCBC) methods can perform well on in-distribution training tasks, they do not necessarily generalize zero-shot to tasks that require conditioning on novel state-goal pairs, i.e. combinatorial generalization. In part, this limitation can be attributed to a lack of temporal consistency in the state representation learned by BC; if temporally correlated states are properly encoded to similar latent representations, then the out-of-distribution gap for novel state-goal pairs would be reduced. We formalize this notion by demonstrating how encouraging long-range temporal consistency via successor representations (SR) can facilitate generalization. We then propose a simple yet effective representation learning objective, $\text{BYOL-}γ$ for GCBC, which theoretically approximates the successor representation in the finite MDP case through self-predictive representations, and achieves competitive empirical performance across a suite of challenging tasks requiring combinatorial generalization.