https://olexandrisayev.com/gallery https://olexandrisayev.com/images/covers/jacs-auc-2025-cover.jpg Fast and Accurate Ring Strain Energy Predictions with Machine Learning and Application in Strain-Promoted Reactions - JACS Au (2025) Journal cover from JACS Au https://olexandrisayev.com/images/covers/jcim-2025.65-cover.jpg All That Glitters Is Not Gold: Importance of Rigorous Evaluation of Proteochemometric Models - Journal of Chemical Information and Modeling (2025) Journal cover from Journal of Chemical Information and Modeling https://olexandrisayev.com/images/covers/dd-2025-cover.png Machine learning anomaly detection of automated HPLC experiments in the cloud laboratory - Digital Discovery (2025) Journal cover from Digital Discovery https://olexandrisayev.com/images/covers/jcim-2023-cover.jpg Active Learning-Guided Drug Design Lead Optimization Based on Relative Binding Free Energy Modeling - Journal of Chemical Information and Modeling (2023) Journal cover from Journal of Chemical Information and Modeling https://olexandrisayev.com/images/covers/chem-sci-2023-cover.png Delta-2 Machine Learning for Reaction Barrier Heights - Chemical Science (2023) Journal cover from Chemical Science https://olexandrisayev.com/images/covers/jpca-2023-cover.jpg Machine Learning Interatomic Potentials and Long-Range Physics - Journal of Physical Chemistry A (2023) Journal cover from Journal of Physical Chemistry A https://olexandrisayev.com/images/covers/jcim-2022-cover.jpg Auto3D: Automatic Generation of the Low-Energy 3D Structures with ANI Neural Network Potentials - Journal of Chemical Information and Modeling (2022) Journal cover from Journal of Chemical Information and Modeling https://olexandrisayev.com/images/covers/acc-chem-res-2021-cover.png Development of Multimodal Machine Learning Potentials: Toward a Physics-Aware Artificial Intelligence - Accounts of Chemical Research (2021) Journal cover from Accounts of Chemical Research https://olexandrisayev.com/images/covers/jcim-2020-cover.jpg TorchANI: A Free and Open Source PyTorch-Based Deep Learning Implementation of the ANI Neural Network Potentials - Journal of Chemical Information and Modeling (2020) Journal cover from Journal of Chemical Information and Modeling https://olexandrisayev.com/research/drug-discovery https://olexandrisayev.com/images/research/drug-discovery.png AI for Drug Discovery - Featured Image Lead visual for AI for Drug Discovery research https://olexandrisayev.com/research/experiment-automation https://olexandrisayev.com/images/research/experiment-automation.png Experiment Automation - Featured Image Lead visual for Experiment Automation research https://olexandrisayev.com/research/generative-ai https://olexandrisayev.com/images/research/generative-ai.png Generative AI in Chemistry - Featured Image Lead visual for Generative AI in Chemistry research https://olexandrisayev.com/research/materials-informatics https://olexandrisayev.com/images/research/materials-informatics.png Materials Informatics - Featured Image Lead visual for Materials Informatics research https://olexandrisayev.com/research/ml-potentials https://olexandrisayev.com/images/research/ml-potentials.png Machine Learning Potentials - Featured Image Lead visual for Machine Learning Potentials research https://olexandrisayev.com/research/quantum-chemistry https://olexandrisayev.com/images/research/quantum-chemistry.png Quantum Chemistry - Featured Image Lead visual for Quantum Chemistry research https://olexandrisayev.com/research/reactions-reactivity https://olexandrisayev.com/images/research/reactions-reactivity.png Reactions & Reactivity - Featured Image Lead visual for Reactions & Reactivity research