3 papers
stat.ML2020
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
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…
stat.ML2019
Bayesian Batch Active Learning as Sparse Subset Approximation
Robert Pinsler, Jonathan Gordon, Eric Nalisnick +1
Leveraging the wealth of unlabeled data produced in recent years provides great potential for improving supervised models. When the cost of acquiring labels is high, probabilistic…