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cs.LG2023
AdsorbRL: Deep Multi-Objective Reinforcement Learning for Inverse Catalysts Design
Romain Lacombe, Lucas Hendren, Khalid El-Awady
A central challenge of the clean energy transition is the development of catalysts for low-emissions technologies. Recent advances in Machine Learning for quantum chemistry drastic…
cs.LG2023
Extracting Molecular Properties from Natural Language with Multimodal Contrastive Learning
Romain Lacombe, Andrew Gaut, Jeff He +2
Deep learning in computational biochemistry has traditionally focused on molecular graphs neural representations; however, recent advances in language models highlight how much sci…