227 citations · 492 across the 6 of their papers we have counts for
6 papers
GeoMol: Torsional Geometric Generation of Molecular 3D Conformer Ensembles
Octavian-Eugen Ganea, Lagnajit Pattanaik, Connor W. Coley +4
Prediction of a molecule's 3D conformer ensemble from the molecular graph holds a key role in areas of cheminformatics and drug discovery. Existing generative models have several d…
Message Passing Networks for Molecules with Tetrahedral Chirality
Lagnajit Pattanaik, Octavian-Eugen Ganea, Ian Coley +3
Molecules with identical graph connectivity can exhibit different physical and biological properties if they exhibit stereochemistry-a spatial structural characteristic. However, m…
Transfer learning for solvation free energies: from quantum chemistry to experiments
Florence H. Vermeire, William H. Green
Data scarcity, bias, and experimental noise are all frequently encountered problems in the application of deep learning to chemical and material science disciplines. Transfer learn…
Evaluating Scalable Uncertainty Estimation Methods for DNN-Based Molecular Property Prediction
Gabriele Scalia, Colin A. Grambow, Barbara Pernici +2
Advances in deep neural network (DNN) based molecular property prediction have recently led to the development of models of remarkable accuracy and generalization ability, with gra…
An Autoignition Study of iso-Butanol: Experiments and Modeling
Bryan W. Weber, Shamel Merchant, Chih-Jen Sung +1
The autoignition delays of iso-butanol, oxygen, and nitrogen mixtures have been measured in a heated rapid compression machine (RCM). At compressed pressures of 15 and 30 bar, over…
Automated Discovery of Elementary Chemical Reaction Steps Using Freezing String and Berny Optimization Methods
Yury V. Suleimanov, William H. Green
We present a simple protocol which allows fully automated discovery of elementary chemical reaction steps using in cooperation single- and double-ended transition-state optimizatio…