ACEGEN: Reinforcement learning of generative chemical agents for drug discovery

A Bou, M Thomas, S Dittert, C Navarro… - Journal of Chemical …, 2024 - ACS Publications
In recent years, reinforcement learning (RL) has emerged as a valuable tool in drug design,
offering the potential to propose and optimize molecules with desired properties. However …

Diversity-Aware Reinforcement Learning for de novo Drug Design

HG Svensson, C Tyrchan, O Engkvist… - arXiv preprint arXiv …, 2024 - arxiv.org
Fine-tuning a pre-trained generative model has demonstrated good performance in
generating promising drug molecules. The fine-tuning task is often formulated as a …

Test-Time Training Scaling for Chemical Exploration in Drug Design

M Thomas, A Bou, G De Fabritiis - arXiv preprint arXiv:2501.19153, 2025 - arxiv.org
Chemical language models for molecular design have the potential to find solutions to multi-
parameter optimization problems in drug discovery via reinforcement learning (RL). A key …