LEARNING MATTER

Gómez-Bombarelli, Rafael

Year of Publication:
2012
Biocatalytic oxidation of phenolic compounds by bovine methemoglobin in the presence of H\textlessinf\textgreater2\textless/inf\textgreaterO\textlessinf\textgreater2\textless/inf\textgreater: Quantitative structure-activity relationships

Journal of Hazardous Materials
,

vol.
241-242
,

2012
Year of Publication:
2023
Regularized indirect learning improves phage display ligand discovery

ChemRxiv
,

2023
Year of Publication:
2023
Learning a reactive potential for silica-water through uncertainty attribution

arXiv:2307.01705
,

2023
Year of Publication:
2023
Atom-by-atom design of metal oxide catalysts for the oxygen evolution reaction with machine learning

arXiv:2305.19930
,

2023
Year of Publication:
2023
Expanding the Extrapolation Limits of Neural Network Force Fields using Physics-Based Data Augmentation

Workshop on “Machine Learning for Materials” at ICLR
,

2023
Year of Publication:
2021
Crystal graph convolutional neural networks for per-site property prediction

Fourth Workshop on Machine Learning and the Physical Sciences at NeurIPS
,

2021
Year of Publication:
2023
Unsupervised machine learning leads to an abiotic picomolar peptide ligand

ChemRxiv
,

2023
Year of Publication:
2023
Effect of framework composition and NH3 on the diffusion of Cu+ in Cu-CHA catalysts predicted by machine-learning accelerated molecular dynamics

arXiv:2305.12896
,

2023
Year of Publication:
2023
Approaching enzymatic catalysis with zeolites or how to select one reaction mechanism competing with others

Nature Communications
,

vol.
14
,

pp.
2878
,

2023
Year of Publication:
2023
Lamellar ionenes with highly dissociative, anionic channels provide lower barriers for cation transport

J. Am. Chem. Soc.
,

2023