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GAUCHE: A Library for Gaussian Processes in Chemistry

arXiv 2212.04450 ↗First posted 6 Dec 2022physics.chem-ph cond-mat.mtrl-sci cs.LGcited by 40

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Abstract (arXiv)

We introduce GAUCHE, a library for GAUssian processes in CHEmistry. Gaussian processes have long been a cornerstone of probabilistic machine learning, affording particular advantages for uncertainty quantification and Bayesian optimisation. Extending Gaussian processes to chemical representations, however, is nontrivial, necessitating kernels defined over structured inputs such as graphs, strings and bit vectors. By defining such kernels in GAUCHE, we seek to open the door to powerful tools for uncertainty quantification and Bayesian optimisation in chemistry. Motivated by scenarios frequently encountered in experimental chemistry, we showcase applications for GAUCHE in molecular discovery and chemical reaction optimisation. The codebase is made available at https://github.com/leojklarner/gauche

Key facts. Cited by 40 papers in the map (data through 7 Oct 2026). Builds on 57 of its 177 references that are in the map. First posted on arXiv 6 Dec 2022.

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57 of 177 references.

References · 57

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Citing papers per year: 2023: 8; 2024: 13; 2025: 13; 2026: 6.

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  10. 2023SOBER: Highly Parallel Bayesian Optimization and Bayesian Quadrature over Discrete and Mixed Spacescited by 7
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  15. 2026Regret Analysis of Guided Diffusion for Black-Box Optimization over Structured Inputscited by 1
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  17. 2023Applications of Gaussian Processes at Extreme Lengthscales: From Molecules to Black Holescited by 0
  18. 2023Current Methods for Drug Property Prediction in the Real Worldcited by 0
  19. 2024Data-Error Scaling Laws in Machine Learning on Combinatorial Mutation-prone Sets: Proteins and Small Moleculescited by 0
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  22. 2025Spectral Analysis of Molecular Features: When Richer Features Do Not Guarantee Better Generalizationcited by 0
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  24. 2025Informing Acquisition Functions via Foundation Models for Molecular Discoverycited by 0
  25. 2026MolLIBRA: Genetic Molecular Optimization with Multi-Fingerprint Surrogates and Text-Molecule Aligned Criticcited by 0
  26. 2026Regime-Conditioned Evaluation in Multi-Context Bayesian Optimizationcited by 0
  27. 2026SPADE: Faster Drug Discovery by Learning from Sparse Datacited by 0
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