Found 5 results
Filters: Author is Tommi S. Jaakkola [Clear All Filters]
GEOMOL: Torsional Geometric Generation of Molecular 3D Conformer Ensembles. Advances in Neural Information Processing Systems. 34. 2021.
Current and Future Roles of Artificial Intelligence in Medicinal Chemistry Synthesis. Journal of Medicinal Chemistry. 63:8667–8682.. 2020.
A graph-convolutional neural network model for the prediction of chemical reactivity. Chem. Sci.. 10:370-377.. 2019.
Convolutional Embedding of Attributed Molecular Graphs for Physical Property Prediction. Journal of Chemical Information & Modeling. 57:1757-1772.. 2017.
Prediction of organic reaction outcomes using machine learning. ACS Central Science. 3:434-443.. 2017.