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• Structure-based Drug Design with Equivariant Diffusion Models
  2022 · 101 citations
• Artificial Intelligence for Science in Quantum, Atomistic, and Continuum Systems
  2023 · 54 citations
• Equivariant 3D-Conditional Diffusion Models for Molecular Linker Design
  2022 · 35 citations
• Multi-domain Distribution Learning for De Novo Drug Design
  2025 · 16 citations
• SE(3)-Stochastic Flow Matching for Protein Backbone Generation
  2023 · 15 citations
• Sequence-Augmented SE(3)-Flow Matching For Conditional Protein Backbone Generation
  2024 · 7 citations
• Generative Active Learning for the Search of Small-molecule Protein Binders
  2024 · 4 citations
• MarS-FM: Generative Modeling of Molecular Dynamics via Markov State Models
  2025 · 2 citations
• Steering Masked Discrete Diffusion Models via Discrete Denoising Posterior Prediction
  2024 · 2 citations
• OXtal: An All-Atom Diffusion Model for Organic Crystal Structure Prediction
  2025 · 1 citations
• GraphBench: Next-generation graph learning benchmarking
  2025
• Flow-Based Fragment Identification via Binding Site-Specific Latent Representations
  2025
• Efficient Regression-Based Training of Normalizing Flows for Boltzmann Generators
  2025
• Relaxed Equivariance via Multitask Learning
  2024
• Homomorphism Counts as Structural Encodings for Graph Learning
  2024