108 citations · 287 across the 10 of their papers we have counts for
Showing 2020Show all
2 papers · 1 filter
stat.ML2020★ 9 cited
Symmetry-Aware Actor-Critic for 3D Molecular Design
Gregor N. C. Simm, Robert Pinsler, Gábor Csányi +1
Automating molecular design using deep reinforcement learning (RL) has the potential to greatly accelerate the search for novel materials. Despite recent progress on leveraging gra…
stat.ML2020★ 21 cited
Reinforcement Learning for Molecular Design Guided by Quantum Mechanics
Gregor N. C. Simm, Robert Pinsler, José Miguel Hernández-Lobato
Automating molecular design using deep reinforcement learning (RL) holds the promise of accelerating the discovery of new chemical compounds. Existing approaches work with molecula…