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Bayesian unsupervised learning reveals hidden structure in concentrated electrolytes., , , and . CoRR, (2020)Matbench Discovery - An evaluation framework for machine learning crystal stability prediction., , , , , and . CoRR, (2023)Dataset Bias in the Natural Sciences: A Case Study in Chemical Reaction Prediction and Synthesis Design., , and . CoRR, (2021)Achieving Robustness to Aleatoric Uncertainty with Heteroscedastic Bayesian Optimisation., , , and . CoRR, (2019)GAUCHE: A Library for Gaussian Processes in Chemistry., , , , , , , , , and 8 other author(s). CoRR, (2022)Perspective: new insights from loss function landscapes of neural networks., , , and . Mach. Learn. Sci. Technol., 1 (2): 23002 (2020)Validating the validation: reanalyzing a large-scale comparison of deep learning and machine learning models for bioactivity prediction., , and . J. Comput. Aided Mol. Des., 34 (7): 717-730 (2020)Achieving robustness to aleatoric uncertainty with heteroscedastic Bayesian optimisation., , , , and . Mach. Learn. Sci. Technol., 3 (1): 15004 (2022)Pushing the Pareto front of band gap and permittivity: ML-guided search for dielectric materials., , , , and . CoRR, (2024)Impact of Chemist-In-The-Loop Molecular Representations on Machine Learning Outcomes., , , and . J. Chem. Inf. Model., 60 (10): 4449-4456 (2020)