Papers matching “molecular machine learning” 157
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Gold Nanoparticle-Assisted Surface-Enhanced Raman Spectroscopy (SERS) with Machine Learning Tools for the Early Screening of Blood Serum for Tongue Cancer2026 Analytical Letters article Materials Science Gold and Silver Nanoparticles Synthesis and Applications
Areej, Haq Nawaz, Muhammad Irfan Majeed, Nosheen Rashid, Hafiza Elbadie Ahmed, Kinza Khan, +9 more
0citations -
Multi-objective optimization and quantum hybridization of equivariant deep learning interatomic potentials2026 Jyväskylä University Digital Archive (University of Jyväskylä) article Materials Science Machine Learning in Materials Science Open access
G. Laskaris, D. Morozov, D. Tarpanov, A. Seth, J. Procelewska, Gautam G. Sai, +3 more
0citations -
Unsupervised protein embeddings outperform hand-crafted sequence and structure features at predicting molecular function2020 Bioinformatics article Biochemistry, Genetics and Molecular Biology Machine Learning in Bioinformatics Open access cited by 2 patents
Amelia Villegas-Morcillo, Stavros Makrodimitris, Roeland C. H. J. van Ham, Angel Manuel Gomez, Marcel J. T. Reinders
137citations -
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