361 citations · 619 across the 15 of their papers we have counts for
7 papers · 1 filter
Protein FID: Improved Evaluation of Protein Structure Generative Models
Felix Faltings, Hannes Stark, Tommi Jaakkola +1
Protein structure generative models have seen a recent surge of interest, but meaningfully evaluating them computationally is an active area of research. While current metrics have…
ProtComposer: Compositional Protein Structure Generation with 3D Ellipsoids
Hannes Stark, Bowen Jing, Tomas Geffner +4
We develop ProtComposer to generate protein structures conditioned on spatial protein layouts that are specified via a set of 3D ellipsoids capturing substructure shapes and semant…
Generative Modeling of Molecular Dynamics Trajectories
Bowen Jing, Hannes Stärk, Tommi Jaakkola +1
Molecular dynamics (MD) is a powerful technique for studying microscopic phenomena, but its computational cost has driven significant interest in the development of deep learning-b…
Dirichlet Flow Matching with Applications to DNA Sequence Design
Hannes Stark, Bowen Jing, Chenyu Wang +4
Discrete diffusion or flow models could enable faster and more controllable sequence generation than autoregressive models. We show that naïve linear flow matching on the simplex i…
DiffDock-PP: Rigid Protein-Protein Docking with Diffusion Models
Mohamed Amine Ketata, Cedrik Laue, Ruslan Mammadov +6
Understanding how proteins structurally interact is crucial to modern biology, with applications in drug discovery and protein design. Recent machine learning methods have formulat…
DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking
Gabriele Corso, Hannes Stärk, Bowen Jing +2
Predicting the binding structure of a small molecule ligand to a protein -- a task known as molecular docking -- is critical to drug design. Recent deep learning methods that treat…
EquiBind: Geometric Deep Learning for Drug Binding Structure Prediction
Hannes Stärk, Octavian-Eugen Ganea, Lagnajit Pattanaik +2
Predicting how a drug-like molecule binds to a specific protein target is a core problem in drug discovery. An extremely fast computational binding method would enable key applicat…