Improved Conditional Flow Models for Molecule to Image Synthesis. - Karren D. Yang; Samuel Goldman; Wengong Jin; Alex Lu 002; Regina Barzilay; Tommi S. Jaakkola; Caroline Uhler (CoRR, 2020)

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 (CVPR, 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 (NeurIPS Datasets and Benchmarks, 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)

Machine learning modeling of family wide enzyme-substrate specificity screens. - Samuel Goldman; Ria Das; Kevin K. Yang; Connor W. Coley (PLoS Comput. Biol., 2022)

Prefix-Tree Decoding for Predicting Mass Spectra from Molecules. - Samuel Goldman; John Bradshaw; Jiayi Xin; Connor W. Coley (NeurIPS, 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)

Resonant learning in scale-free networks. - Samuel Goldman; Maximino Aldana; Philippe Cluzel (PLoS Comput. Biol., 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., 2023)

MIST-CF: Chemical Formula Inference from Tandem Mass Spectra. - Samuel Goldman; Jiayi Xin; Joules Provenzano; Connor W. Coley (J. Chem. Inf. Model., 2024)