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08/28/2023
Matbench Discovery – An evaluation framework for machine learning crystal stability prediction
Matbench Discovery simulates the deployment of machine learning (ML) ene...
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05/06/2021
Dataset Bias in the Natural Sciences: A Case Study in Chemical Reaction Prediction and Synthesis Design
Datasets in the Natural Sciences are often curated with the goal of aidi...
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12/19/2020
Bayesian unsupervised learning reveals hidden structure in concentrated electrolytes
Electrolytes play an important role in a plethora of applications rangin...
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10/24/2020
Investigating 3D Atomic Environments for Enhanced QSAR
Predicting bioactivity and physical properties of molecules is a longsta...
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10/17/2019
Achieving Robustness to Aleatoric Uncertainty with Heteroscedastic Bayesian Optimisation
Bayesian optimisation is an important decision-making tool for high-stak...
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10/01/2019
Predicting materials properties without crystal structure: Deep representation learning from stoichiometry
Machine learning can accelerate materials discovery by accurately predic...
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05/28/2019
Validating the Validation: Reanalyzing a large-scale comparison of Deep Learning and Machine Learning models for bioactivity prediction
Machine learning methods may have the potential to significantly acceler...
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02/03/2019
Bayesian semi-supervised learning for uncertainty-calibrated prediction of molecular properties and active learning
Predicting bioactivity and physical properties of small molecules is a c...
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11/06/2018
Molecular Transformer for Chemical Reaction Prediction and Uncertainty Estimation
Organic synthesis is one of the key stumbling blocks in medicinal chemis...
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08/01/2018
Geometry of energy landscapes and the optimizability of deep neural networks
Deep neural networks are workhorse models in machine learning with multi...
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03/05/2018
