1 code implementation • 27 May 2024 • Jeff Guo, Philippe Schwaller
Saturn outperforms 22 models on multi-parameter optimization tasks relevant to drug discovery and may possess sufficient sample efficiency to consider the prospect of directly optimizing high-fidelity oracles.
2 code implementations • 25 Sep 2023 • Jeff Guo, Philippe Schwaller
Generative molecular design has moved from proof-of-concept to real-world applicability, as marked by the surge in very recent papers reporting experimental validation.
no code implementations • 10 May 2023 • Jeff Guo, Philippe Schwaller
Molecular generative models have shown remarkable sample efficiency when coupled with reinforcement learning, as demonstrated in the Practical Molecular Optimization (PMO) benchmark.