Uncertainty-aware reinforcement learning for chemical language models

arXiv:2606.24990v1 Announce Type: new Abstract: Reinforcement Learning (RL) has become a powerful paradigm for de novo molecular design, enabling Chemical Language Models (CLMs) to navigate and explore the chemical space while optimizing specific desired properties. However, the existing RL frameworks treat all scoring functions as deterministic oracles, neglecting the inherent uncertainty attached to the predictions of the different molecular properties. This can lead to the exploration of highly-uncertain regions of the chemical space, focusing on the generation of highly scored molecules wh

Source: arXiv cs.LG — read the full report at the original publisher.

This is a curated wire item. The Continuum Brief does not republish full third-party articles; this entry links to the original source.