Samuel Goldman

According to our database, Samuel Goldman authored at least 11 papers between 2020 and 2026.

Collaborative distances:

• Dijkstra number of four.
• Erdős number of three.

2026

Generative structural elucidation from mass spectra as an iterative optimization problem.

Mrunali Manjrekar, Runzhong Wang, Samuel Goldman, Jenna C. Fromer, Connor W. Coley

CoRR, February, 2026

2024

MIST-CF: Chemical Formula Inference from Tandem Mass Spectra.

Samuel Goldman, Jiayi Xin, Joules Provenzano, Connor W. Coley

J. Chem. Inf. Model., 2024

2023

Annotating metabolite mass spectra with domain-inspired chemical formula transformers.

Samuel Goldman, Jeremy Wohlwend, Martin Strazar, Guy Haroush, Ramnik J. Xavier, Connor W. Coley

Nat. Mac. Intell., September, 2023

Resonant learning in scale-free networks.

Samuel Goldman, Maximino Aldana, Philippe Cluzel

PLoS Comput. Biol., February, 2023

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

Aik Rui Tan, Shingo Urata, Samuel Goldman, Johannes C. B. Dietschreit, Rafael Gómez-Bombarelli

CoRR, 2023

Prefix-Tree Decoding for Predicting Mass Spectra from Molecules.

Samuel Goldman, John Bradshaw, Jiayi Xin, Connor W. Coley

Proceedings of the Advances in Neural Information Processing Systems 36: Annual Conference on Neural Information Processing Systems 2023, 2023

2022

Machine learning modeling of family wide enzyme-substrate specificity screens.

Samuel Goldman, Ria Das, Kevin K. Yang, Connor W. Coley

PLoS Comput. Biol., 2022

2021

EHreact: Extended Hasse Diagrams for the Extraction and Scoring of Enzymatic Reaction Templates.

Esther Heid, Samuel Goldman, Karthik Sankaranarayanan, Connor W. Coley, Christoph Flamm, William H. Green Jr.

J. Chem. Inf. Model., 2021

FLIP: Benchmark tasks in fitness landscape inference for proteins.

Christian Dallago, Jody Mou, Kadina E. Johnston, Bruce J. Wittmann, Nicholas Bhattacharya, Samuel Goldman, Ali Madani, Kevin K. Yang

Proceedings of the Neural Information Processing Systems Track on Datasets and Benchmarks 1, 2021

Mol2Image: Improved Conditional Flow Models for Molecule to Image Synthesis.

Karren D. Yang, Samuel Goldman, Wengong Jin, Alex X. Lu, Regina Barzilay, Tommi S. Jaakkola, Caroline Uhler

Proceedings of the IEEE Conference on Computer Vision and Pattern Recognition, 2021

2020

Improved Conditional Flow Models for Molecule to Image Synthesis.

Karren D. Yang, Samuel Goldman, Wengong Jin, Alex Lu, Regina Barzilay, Tommi S. Jaakkola, Caroline Uhler

CoRR, 2020