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• Improving black-box optimization in VAE latent space using decoder uncertainty
  2021 · 24 citations
• A Model to Search for Synthesizable Molecules
  2019 · 21 citations
• Reinforcement Learning for Molecular Design Guided by Quantum Mechanics
  2020 · 21 citations
• Tanimoto Random Features for Scalable Molecular Machine Learning
  2023 · 15 citations
• Flow Annealed Importance Sampling Bootstrap
  2022 · 14 citations
• Genetic algorithms are strong baselines for molecule generation
  2023 · 12 citations
• Barking up the right tree: an approach to search over molecule synthesis DAGs
  2020 · 9 citations
• Meta-learning Adaptive Deep Kernel Gaussian Processes for Molecular Property Prediction
  2022 · 9 citations
• A Generative Model For Electron Paths
  2018 · 4 citations
• Retro-fallback: retrosynthetic planning in an uncertain world
  2023 · 4 citations
• Generative Active Learning for the Search of Small-molecule Protein Binders
  2024 · 4 citations
• A Deep Generative Model for the Design of Synthesizable Ionizable Lipids
  2024 · 3 citations
• Batched Bayesian optimization by maximizing the probability of including the optimum
  2024 · 2 citations
• Best Practices for Multi-Fidelity Bayesian Optimization in Materials and Molecular Research
  2024 · 1 citations
• Stochastic Gradient Descent for Gaussian Processes Done Right
  2023 · 1 citations