mlsanityData to 14 Oct 2026

Gaussian Process Molecule Property Prediction with FlowMO

arXiv 2010.01118 ↗First posted 2 Oct 2020cs.LG stat.MLcited by 18

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Abstract (arXiv)

We present FlowMO: an open-source Python library for molecular property prediction with Gaussian Processes. Built upon GPflow and RDKit, FlowMO enables the user to make predictions with well-calibrated uncertainty estimates, an output central to active learning and molecular design applications. Gaussian Processes are particularly attractive for modelling small molecular datasets, a characteristic of many real-world virtual screening campaigns where high-quality experimental data is scarce. Computational experiments across three small datasets demonstrate comparable predictive performance to deep learning methods but with superior uncertainty calibration.

Key facts. Cited by 18 papers in the map (data through 14 Oct 2026). First posted on arXiv 2 Oct 2020.

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Cited by year (2026 to 14 Oct)

Citing papers per year: 2021: 4; 2022: 2; 2023: 3; 2024: 4; 2025: 4; 2026: 1.

18 papers.

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  1. 2023GFlowNets for AI-Driven Scientific Discoverycited by 63
  2. 2021High-Dimensional Bayesian Optimisation with Variational Autoencoders and Deep Metric Learningcited by 54
  3. 2021GIBBON: General-purpose Information-Based Bayesian OptimisatioNcited by 47
  4. 2021Combining Latent Space and Structured Kernels for Bayesian Optimization over Combinatorial Spacescited by 45
  5. 2022GAUCHE: A Library for Gaussian Processes in Chemistrycited by 41
  6. 2023Inducing Point Allocation for Sparse Gaussian Processes in High-Throughput Bayesian Optimisationcited by 32
  7. 2021Assigning Confidence to Molecular Property Predictioncited by 14
  8. 2025Return of the Latent Space COWBOYS: Re-thinking the use of VAEs for Bayesian Optimisation of Structured Spacescited by 14
  9. 2022Calibration and generalizability of probabilistic models on low-data chemical datasets with DIONYSUScited by 10
  10. 2024Be aware of overfitting by hyperparameter optimization!cited by 5
  11. 2024Ranking over Regression for Bayesian Optimization and Molecule Selectioncited by 4
  12. 2024A Gaussian process model for chemoinformatics with application to the hazard classification of organic solventscited by 1
6 more
  1. 2025Hash Collisions in Molecular Fingerprints: Effects on Property Prediction and Bayesian Optimizationcited by 1
  2. 2023Applications of Gaussian Processes at Extreme Lengthscales: From Molecules to Black Holescited by 0
  3. 2024Simulation Based Bayesian Optimizationcited by 0
  4. 2025Representing Molecules with Algebraic Data Types: Beyond SMILES and SELFIEScited by 0
  5. 2025A decoupled alignment kernel for peptide membrane permeability predictionscited by 0
  6. 2026Triply-Scalable Equivariant Gaussian Process Modelingcited by 0