191 citations · 444 across the 9 of their papers we have counts for
5 papers · 1 filter
Unsupervised Protein-Ligand Binding Energy Prediction via Neural Euler's Rotation Equation
Wengong Jin, Siranush Sarkizova, Xun Chen +2
Protein-ligand binding prediction is a fundamental problem in AI-driven drug discovery. Prior work focused on supervised learning methods using a large set of binding affinity data…
Antibody-Antigen Docking and Design via Hierarchical Equivariant Refinement
Wengong Jin, Regina Barzilay, Tommi Jaakkola
Computational antibody design seeks to automatically create an antibody that binds to an antigen. The binding affinity is governed by the 3D binding interface where antibody residu…
Iterative Refinement Graph Neural Network for Antibody Sequence-Structure Co-design
Wengong Jin, Jeremy Wohlwend, Regina Barzilay +1
Antibodies are versatile proteins that bind to pathogens like viruses and stimulate the adaptive immune system. The specificity of antibody binding is determined by complementarity…
Discovering Synergistic Drug Combinations for COVID with Biological Bottleneck Models
Wengong Jin, Regina Barzilay, Tommi Jaakkola
Drug combinations play an important role in therapeutics due to its better efficacy and reduced toxicity. Recent approaches have applied machine learning to identify synergistic co…
Improved Conditional Flow Models for Molecule to Image Synthesis
Karren Yang, Samuel Goldman, Wengong Jin +4
In this paper, we aim to synthesize cell microscopy images under different molecular interventions, motivated by practical applications to drug development. Building on the recent…