Abstract is missing.
- Enhancing Interpretability in Molecular Property Prediction with Contextual Explanations of Molecular Graphical DepictionsMarco Bertolini, Linlin Zhao, Floriane Montanari, Djork-Arné Clevert. 1-12 [doi]
- Temporal Evaluation of Probability Calibration with Experimental ErrorsHannah Rosa Friesacher, Emma Svensson, Adam Arany, Lewis H. Mervin, Ola Engkvist. 13-20 [doi]
- Curating Reagents in Chemical Reaction Data with an Interactive Reagent Space MapMikhail Andronov, Natalia Andronova, Michael Wand 0002, Jürgen Schmidhuber, Djork-Arné Clevert. 21-35 [doi]
- Latent-Conditioned Equivariant Diffusion for Structure-Based De Novo Ligand GenerationJulian Cremer, Tuan Le, Djork-Arné Clevert, Kristof T. Schütt. 36-46 [doi]
- Leveraging Quantum Mechanical Properties to Predict Solvent Effects on Large Drug-Like MoleculesMathias Hilfiker, Leonardo Medrano Sandonas, Marco Klähn, Ola Engkvist, Alexandre Tkatchenko. 47-57 [doi]
- Towards Interpretable Models of Chemist Preferences for Human-in-the-Loop Assisted Drug DiscoveryYasmine Nahal, Markus Heinonen, Mikhail Kabeshov, Jon Paul Janet, Eva Nittinger, Ola Engkvist, Samuel Kaski. 58-70 [doi]
- Atom-Level Quantum Pretraining Enhances the Spectral Perception of Molecular Graphs in GraphormerAlessio Fallani, José Antonio Arjona-Medina, Konstantin Chernichenko, Ramil I. Nugmanov, Jörg Kurt Wegner, Alexandre Tkatchenko. 71-81 [doi]
- Balancing Imbalanced Toxicity Models: Using MolBERT with Focal LossMuhammad Arslan Masood, Samuel Kaski, Hugo Ceulemans, Dorota Herman, Markus Heinonen. 82-97 [doi]
- Registries in Machine Learning-Based Drug Discovery: A Shortcut to Code ReusePeter B. R. Hartog, Emma Svensson, Lewis H. Mervin, Samuel Genheden, Ola Engkvist, Igor V. Tetko. 98-115 [doi]
- Artificial Intelligence Methods for Evaluating Mitochondrial Dysfunction: Exploring Various Chemical Notations Suitable for Neural Language Processing ModelsEdoardo Luca Viganò, Erika Colombo, Davide Ballabio, Alessandra Roncaglioni. 116-131 [doi]
- Temporal Evaluation of Uncertainty Quantification Under Distribution ShiftEmma Svensson, Hannah Rosa Friesacher, Adam Arany, Lewis H. Mervin, Ola Engkvist. 132-148 [doi]
- Deep Bayesian Experimental Design for Drug DiscoveryMuhammad Arslan Masood, Tianyu Cui, Samuel Kaski. 149-159 [doi]