Papers matching “molecular machine learning” 290
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DrugEx v2: de novo design of drug molecules by Pareto-based multi-objective reinforcement learning in polypharmacology2021 Journal of Cheminformatics article Computer Science Computational Drug Discovery Methods Open access cited by 1 patent
Xuhan Liu, Kai Ye, Herman van Vlijmen, Michael Emmerich, Adriaan P. IJzerman, Gerard J. P. van Westen
118citations -
Deep learning image enhancement algorithms in PET/CT imaging: a phantom and sarcoma patient radiomic evaluation2025 European Journal of Nuclear Medicine and Molecular Imaging article Medicine Radiomics and Machine Learning in Medical Imaging Open access
Lara M. Bonney, Gijsbert M. Kalisvaart, Floris H. P. van Velden, Kevin Martin Bradley, Andrew Bassim Hassan, Willem Grootjans, +1 more
8citations -
DrugEx: Deep Learning Models and Tools for Exploration of Drug-Like Chemical Space2023 Journal of Chemical Information and Modeling article Computer Science Computational Drug Discovery Methods Open access
Martin Šícho, Sohvi Luukkonen, Helle W. van den Maagdenberg, Linde Schoenmaker, Olivier J. M. Béquignon, Gerard J. P. van Westen
40citations -
PET/MRI Radiomics in Patients With Brain Metastases2020 Frontiers in Neurology article Medicine Radiomics and Machine Learning in Medical Imaging Open access
Philipp Lohmann, Martin Köcher, Maximillian I. Ruge, Veerle E. R. M. Visser-Vandewalle, Nadim Jon Shah, Gereon R. Fink, +2 more
187citations -
Advancing density functional tight-binding method for large organic molecules through equivariant neural networks2026 Physical Chemistry Chemical Physics article Physics and Astronomy Advanced Chemical Physics Studies Open access
Leonardo Rafael Medrano Sandonas, Mirela Puleva, Zekiye Erarslan, Ricardo Parra Payano, Martin Stöhr, Gianaurelio Cuniberti, +1 more
9citations -
iFeatureOmega: an integrative platform for engineering, visualization and analysis of features from molecular sequences, structural and ligand data sets2022 Nucleic Acids Research article Biochemistry, Genetics and Molecular Biology Machine Learning in Bioinformatics Open access
Zhen Chen, Xuhan Liu, Pei Zhao, Chen Li, Yanan Wang, Fuyi Li, +7 more
102citations -
Overlay databank unlocks data-driven analyses of biomolecules for all2024 Nature Communications article Biochemistry, Genetics and Molecular Biology Lipid Membrane Structure and Behavior Open access
Anne M. Kiirikki, Hanne Antila, Lara S. Bort, Pavel Buslaev, Fernando Favela-Rosales, Tiago Mendes Ferreira, +23 more
38citations -
Drug Design in the Exascale Era: A Perspective from Massively Parallel QM/MM Simulations2023 Journal of Chemical Information and Modeling article Physics and Astronomy Advanced Chemical Physics Studies Open access
Bharath Raghavan, Mirko Paulikat, Katya Ahmad, Lara Callea, Andrea Rizzi, Emiliano Ippoliti, +4 more
58citations -
Application of artificial neural networks for the prediction of interface mechanics: a study on grain boundary constitutive behavior2020 Advanced Modeling and Simulation in Engineering Sciences article Materials Science Microstructure and mechanical properties Open access
Mauricio Fernández, Shahed Rezaei, Jaber Rezaei Mianroodi, Felix Fritzen, Stefanie Reese
74citations -
Understanding and Controlling Food Protein Structure and Function in Foods: Perspectives from Experiments and Computer Simulations2020 Annual Review of Food Science and Technology review Agricultural and Biological Sciences Proteins in Food Systems Open access
Fernando Luís Barroso da Silva, Paolo Carloni, David L. Cheung, Grazia Cottone, Serena Donnini, Edward Allen Foegeding, +7 more
55citations