no code implementations • 6 Dec 2018 • Daniel Schwalbe-Koda, Zach Jensen, Elsa Olivetti, Rafael Gomez-Bombarelli
Predicting and directing polymorphic transformations is a critical challenge in zeolite synthesis.
Graph Similarity Materials Science
2 code implementations • 9 Jun 2020 • Simon Axelrod, Rafael Gomez-Bombarelli
The Geometric Ensemble Of Molecules (GEOM) dataset contains conformers for 133, 000 species from QM9, and 317, 000 species with experimental data related to biophysics, physiology, and physical chemistry.
2 code implementations • 28 Jul 2020 • Jurgis Ruza, Wujie Wang, Daniel Schwalbe-Koda, Simon Axelrod, William H. Harris, Rafael Gomez-Bombarelli
The potential of mean force is expressed as two jointly-trained neural network interatomic potentials that learn the coupled short-range and the many-body long range molecular interactions.
Computational Physics Materials Science
1 code implementation • 15 Dec 2020 • Simon Axelrod, Rafael Gomez-Bombarelli
Here we investigate how the 3D information of multiple conformers, traditionally known as 4D information in the cheminformatics community, can improve molecular property prediction in deep learning models.
2 code implementations • 13 Jan 2021 • Tian Xie, Arthur France-Lanord, Yanming Wang, Jeffrey Lopez, Michael Austin Stolberg, Megan Hill, Graham Michael Leverick, Rafael Gomez-Bombarelli, Jeremiah A. Johnson, Yang Shao-Horn, Jeffrey C. Grossman
Polymer electrolytes are promising candidates for the next generation lithium-ion battery technology.
no code implementations • ICLR Workshop GTRL 2021 • Somesh Mohapatra, Joyce An, Rafael Gomez-Bombarelli
Macromolecules are large, complex molecules composed of covalently bonded monomer units, existing in different stereochemical configurations and topologies.
1 code implementation • 15 May 2021 • Minkai Xu, Wujie Wang, Shitong Luo, Chence Shi, Yoshua Bengio, Rafael Gomez-Bombarelli, Jian Tang
Specifically, the molecular graph is first encoded in a latent space, and then the 3D structures are generated by solving a principled bilevel optimization program.
2 code implementations • 23 Jul 2022 • Simon Axelrod, Eugene Shakhnovich, Rafael Gomez-Bombarelli
We use our approach to predict the thermal half-lives of 19, 000 azobenzene derivatives.
1 code implementation • 13 Oct 2022 • Xiang Fu, Zhenghao Wu, Wujie Wang, Tian Xie, Sinan Keten, Rafael Gomez-Bombarelli, Tommi Jaakkola
We benchmark a collection of state-of-the-art (SOTA) ML FF models and illustrate, in particular, how the commonly benchmarked force accuracy is not well aligned with relevant simulation metrics.
no code implementations • 6 Feb 2024 • Aik Rui Tan, Johannes C. B. Dietschreit, Rafael Gomez-Bombarelli
Generating a data set that is representative of the accessible configuration space of a molecular system is crucial for the robustness of machine learned interatomic potentials (MLIP).