You can find a complete list of my publications on Google Scholar.
2021
- Symmetry-Aware Actor-Critic for 3D Molecular Design
G. N. C. Simm, R. Pinsler, G. Csányi, J. M. Hernández-Lobato, ICLR 2021.
2020
- Reinforcement Learning for Molecular Design Guided by Quantum Mechanics
G. N. C. Simm\(^*\), R. Pinsler\(^*\), J. M. Hernández-Lobato, ICML 2020. - A Generative Model for Molecular Distance Geometry
G. N. C. Simm, J. M. Hernández-Lobato, ICML 2020.
2019
- Systematic microsolvation approach with a cluster‐continuum scheme and conformational sampling
G. N. Simm, P. Türtscher, M. Reiher, J. Comput. Chem. 2020, 41, 1144–1155. - Exploration of Reaction Pathways and Chemical Transformation Networks
G. N. Simm, A. C. Vaucher, M. Reiher, J. Phys. Chem. A 2019, 123, 385–399.
2018
- Error-Controlled Exploration of Chemical Reaction Networks with Gaussian Processes
G. N. Simm, M. Reiher, J. Chem. Theory Comput. 2018, 14, 5238–5248.
2017
- Context-Driven Exploration of Complex Chemical Reaction Networks
G. N. Simm, M. Reiher, J. Chem. Theory Comput. 2017, 13, 6108–6119. - Error Assessment of Computational Models in Chemistry
G. N. Simm, J. Proppe, M. Reiher, CHIMIA 2017, 71, 202–208.
2016
- Uncertainty quantification for quantum chemical models of complex reaction networks
J. Proppe, T. Husch, G. N. Simm, M. Reiher, Faraday Discuss. 2016, 195, 497–520. - The Harvard organic photovoltaic dataset
S. A. Lopez, E. O. Pyzer-Knapp, G. N. Simm, T. Lutzow, K. Li, L. R. Seress, J. Hachmann, A. Aspuru-Guzik, Scientific Data 2016, 3, 160086. - Systematic Error Estimation for Chemical Reaction Energies
G. N. Simm, M. Reiher, J. Chem. Theory Comput. 2016, 12, 2762–2773.
Featured in Chemistry World and Computational Chemistry Highlights.
- A Bayesian approach to calibrating high-throughput virtual screening results and application to organic photovoltaic materials
E. O. Pyzer-Knapp, G. N. Simm, A. Aspuru-Guzik, Mater. Horiz. 2016, 3, 226–233.
2015
- Heuristics-Guided Exploration of Reaction Mechanisms
M. Bergeler, G. N. Simm, J. Proppe, M. Reiher, J. Chem. Theory Comput. 2015, 11, 5712–5722.