Computer-Aided Chemical Synthesis: Progress and Opportunities

von Coley, Connor
Veröffentlicht in Process Development Symposium (2019 : Houston, Tex.) Developing processes for today and tomorrow (2019)

Sample Efficiency Matters: A Benchmark for Practical Molecular Optimization

von Gao, Wenhao
Veröffentlicht in NeurIPS (36. : 2022 : New Orleans, La.; Online) 36th Conference on Neural Information Processing Systems (NeurIPS 2022 ; Volume 28 of 50 (2023)

Reinforced Genetic Algorithm for Structure-based Drug Design

von Fu, Tianfan
Veröffentlicht in NeurIPS (36. : 2022 : New Orleans, La.; Online) 36th Conference on Neural Information Processing Systems (NeurIPS 2022 ; Volume 16 of 50 (2023)

Learning Graph Models for Retrosynthesis Prediction

von Somnath, Vignesh Ram
Veröffentlicht in NeurIPS (35. : 2021 : Online) 35th Conference on Neural Information Processing Systems (NeurIPS 2021) ; Volume 12 of 36 (2022)

Machine learned prediction of reaction template applicability for data-driven retrosynthetic predictions of energetic materials

von Fortunato, Michael E.
Veröffentlicht in American Physical Society (21. : 2019 : Portland, Or.) Shock compression of condensed matter - 2019 ; A (2020)

NON-AUTOREGRESSIVE ELECTRON REDISTRIBUTION MODELING FOR REACTION PREDICTION

von BI, HANGRUI
Veröffentlicht in International Conference on Machine Learning (38. : 2021 : Online) International Conference on Machine Learning (ICML 2021 ; Part 2 of 16 (2022)

GeoMol: Torsional Geometric Generation of Molecular 3D Conformer Ensembles

von Ganea, Octavian
Veröffentlicht in NeurIPS (35. : 2021 : Online) 35th Conference on Neural Information Processing Systems (NeurIPS 2021) ; Volume 17 of 36 (2022)