Mixture-of-Experts Variational Autoencoder for clustering and generating from similarity-based representations. - Andreas Kopf; Vincent Fortuin; Vignesh Ram Somnath; Manfred Claassen (CoRR, 2019)

Learning Graph Models for Template-Free Retrosynthesis. - Vignesh Ram Somnath; Charlotte Bunne; Connor W. Coley; Andreas Krause 001; Regina Barzilay (CoRR, 2020)

Learning Graph Models for Retrosynthesis Prediction. - Vignesh Ram Somnath; Charlotte Bunne; Connor W. Coley; Andreas Krause 001; Regina Barzilay (NeurIPS, 2021)

Multi-Scale Representation Learning on Proteins. - Vignesh Ram Somnath; Charlotte Bunne; Andreas Krause 001 (NeurIPS, 2021)

Mixture-of-Experts Variational Autoencoder for clustering and generating from similarity-based representations on single cell data. - Andreas Kopf; Vincent Fortuin; Vignesh Ram Somnath; Manfred Claassen (PLoS Comput. Biol., 2021)

Isotropic Gaussian Processes on Finite Spaces of Graphs. - Viacheslav Borovitskiy; Mohammad Reza Karimi; Vignesh Ram Somnath; Andreas Krause 001 (AISTATS, 2023)

BaCaDI: Bayesian Causal Discovery with Unknown Interventions. - Alexander Hägele; Jonas Rothfuss; Lars Lorch; Vignesh Ram Somnath; Bernhard Schölkopf; Andreas Krause 001 (AISTATS, 2023)

Aligned Diffusion Schrödinger Bridges. - Vignesh Ram Somnath; Matteo Pariset; Ya-Ping Hsieh; María Rodríguez Martínez; Andreas Krause 001; Charlotte Bunne (UAI, 2023)

DockGame: Cooperative Games for Multimeric Rigid Protein Docking. - Vignesh Ram Somnath; Pier Giuseppe Sessa; María Rodríguez Martínez; Andreas Krause 001 (CoRR, 2023)

EquiReact: An equivariant neural network for chemical reactions. - Puck van Gerwen; Ksenia R. Briling; Charlotte Bunne; Vignesh Ram Somnath; Rubén Laplaza; Andreas Krause 001; Clémence Corminboeuf (CoRR, 2023)

3DReact: Geometric Deep Learning for Chemical Reactions. - Puck van Gerwen; Ksenia R. Briling; Charlotte Bunne; Vignesh Ram Somnath; Rubén Laplaza; Andreas Krause 001; Clémence Corminboeuf (J. Chem. Inf. Model., 2024)

Composing Unbalanced Flows for Flexible Docking and Relaxation. - Gabriele Corso; Vignesh Ram Somnath; Noah Getz; Regina Barzilay; Tommi S. Jaakkola; Andreas Krause 001 (ICLR, 2025)

SynCoGen: Synthesizable 3D Molecule Generation via Joint Reaction and Coordinate Modeling. - Andrei Rekesh; Miruna T. Cretu; Dmytro Shevchuk; Vignesh Ram Somnath; Pietro Liò; Robert A. Batey; Mike Tyers; Michal Koziarski; Cheng-Hao Liu (CoRR, 2025)