Geemi P. Wellawatte
University of Toronto(CA)École Polytechnique Fédérale de Lausanne(CH)
Publications by Year
Research Areas
Machine Learning in Materials Science, Computational Drug Discovery Methods, Topic Modeling, Protein Structure and Dynamics, Consumer Market Behavior and Pricing
Most-Cited Works
- → Model agnostic generation of counterfactual explanations for molecules(2022)126 cited
- → Assessment of chemistry knowledge in large language models that generate code(2023)100 cited
- → A Perspective on Explanations of Molecular Prediction Models(2023)89 cited
- → Graph neural network based coarse-grained mapping prediction(2020)53 cited
- → Human interpretable structure-property relationships in chemistry using explainable machine learning and large language models(2025)19 cited
- → Neural potentials of proteins extrapolate beyond training data(2023)10 cited
- → Do large language models know chemistry?(2022)9 cited
- → HOOMD-TF: GPU-Accelerated, Online Machine Learning in the HOOMD-blue Molecular Dynamics Engine(2020)8 cited
- → Aviary: training language agents on challenging scientific tasks(2024)7 cited