Samuel Goldman

13 papers A* 2Journal 10Unranked 1
YearRankTypeTitle / Venue / Authors
2026 J jnl
Generative structural elucidation from mass spectra as an iterative optimization problem.
CoRR
Mrunali Manjrekar, Runzhong Wang, Samuel Goldman, Jenna C. Fromer, Connor W. Coley
2024 J jnl
MIST-CF: Chemical Formula Inference from Tandem Mass Spectra.
J. Chem. Inf. Model.
Samuel Goldman, Jiayi Xin, Joules Provenzano, Connor W. Coley
2023 J jnl
Annotating metabolite mass spectra with domain-inspired chemical formula transformers.
Nat. Mac. Intell.
Samuel Goldman, Jeremy Wohlwend, Martin Strazar, Guy Haroush, Ramnik J. Xavier, Connor W. Coley
2023 A* conf
Prefix-Tree Decoding for Predicting Mass Spectra from Molecules.
NeurIPS
Samuel Goldman, John Bradshaw, Jiayi Xin, Connor W. Coley
2023 J jnl
Prefix-tree Decoding for Predicting Mass Spectra from Molecules.
CoRR
Samuel Goldman, John Bradshaw, Jiayi Xin, Connor W. Coley
2023 J jnl
Resonant learning in scale-free networks.
PLoS Comput. Biol.
Samuel Goldman, Maximino Aldana, Philippe Cluzel
2023 J jnl
Single-model uncertainty quantification in neural network potentials does not consistently outperform model ensembles.
CoRR
Aik Rui Tan, Shingo Urata, Samuel Goldman, Johannes C. B. Dietschreit, Rafael Gómez-Bombarelli
2022 J jnl
Machine learning modeling of family wide enzyme-substrate specificity screens.
PLoS Comput. Biol.
Samuel Goldman, Ria Das, Kevin K. Yang, Connor W. Coley
2021 J jnl
EHreact: Extended Hasse Diagrams for the Extraction and Scoring of Enzymatic Reaction Templates.
J. Chem. Inf. Model.
Esther Heid, Samuel Goldman, Karthik Sankaranarayanan, Connor W. Coley, Christoph Flamm, William H. Green Jr.
2021 — conf
FLIP: Benchmark tasks in fitness landscape inference for proteins.
NeurIPS Datasets and Benchmarks
Christian Dallago, Jody Mou, Kadina E. Johnston, Bruce J. Wittmann, Nicholas Bhattacharya, Samuel Goldman, Ali Madani, Kevin K. Yang
2021 J jnl
Machine learning modeling of family wide enzyme-substrate specificity screens.
CoRR
Samuel Goldman, Ria Das, Kevin K. Yang, Connor W. Coley
2021 A* conf
Mol2Image: Improved Conditional Flow Models for Molecule to Image Synthesis.
CVPR
Karren D. Yang, Samuel Goldman, Wengong Jin, Alex X. Lu, Regina Barzilay, Tommi S. Jaakkola, Caroline Uhler
2020 J jnl
Improved Conditional Flow Models for Molecule to Image Synthesis.
CoRR
Karren D. Yang, Samuel Goldman, Wengong Jin, Alex Lu, Regina Barzilay, Tommi S. Jaakkola, Caroline Uhler