Samuel Goldman

Evidential Deep Learning for Guided Molecular Property Prediction and Discovery

Ava P. Soleimany, Alexander Amini, Samuel Goldman et al. · ACS Central Science · 2021 · 207 citations · Full text

Natural Sciences, Chemistry, Computer Science +17

Machine learning modeling of family wide enzyme-substrate specificity screens

Samuel Goldman, Ria Das, Kevin Yang et al. · PLoS Computational Biology · 2022 · 117 citations · Full text

Life Sciences, Biochemistry, Biotechnology +17

Single-model uncertainty quantification in neural network potentials does not consistently outperform model ensembles

Aik Rui Tan, Shingo Urata, Samuel Goldman et al. · npj Computational Materials · 2023 · 82 citations · Full text

Computing, Neuroscience, Computational Neuroscience +15

Annotating metabolite mass spectra with domain-inspired chemical formula transformers

Samuel Goldman, Jeremy Wohlwend, Martin Stražar et al. · Nature Machine Intelligence · 2023 · 68 citations

Life Sciences, Biochemistry, Bioinformatics +14

Generating Molecular Fragmentation Graphs with Autoregressive Neural Networks

Samuel Goldman, Janet Li, Connor W. Coley · Analytical Chemistry · 2024 · 41 citations · Full text

Life Sciences, Bioinformatics, Chemistry +14