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• GAUCHE: A Library for Gaussian Processes in Chemistry
  2022 · 33 citations
• Genetic algorithms are strong baselines for molecule generation
  2023 · 12 citations
• Meta-learning Adaptive Deep Kernel Gaussian Processes for Molecular Property Prediction
  2022 · 9 citations
• Re-evaluating Retrosynthesis Algorithms with Syntheseus
  2023 · 8 citations
• Retrosynthetic Planning with Dual Value Networks
  2023 · 5 citations
• Retro-fallback: retrosynthetic planning in an uncertain world
  2023 · 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
• Stochastic Gradient Descent for Gaussian Processes Done Right
  2023 · 1 citations
• Diagnosing and fixing common problems in Bayesian optimization for molecule design
  2024 · 1 citations
• Hash Collisions in Molecular Fingerprints: Effects on Property Prediction and Bayesian Optimization
  2025
• A study of EHVI vs fixed scalarization for molecule design
  2025
• DOCKSTRING: easy molecular docking yields better benchmarks for ligand design
  2021
• Generative Model for Synthesizing Ionizable Lipids: A Monte Carlo Tree Search Approach
  2024