Computers in Biology and Medicine · 2024 · 14 citations · 45 references
Natural SciencesChemistryPhysicsComputational ChemistryQuantum ChemistryTheoretical ChemistryAb Initio MethodsComputational Quantum ChemistryDeep LearningMolecular ModelingMolecular Property PredictionMolecular SimulationComputational Molecular ModelingDeep Learning For Molecular PropertiesElectronic Property PredictionLarge Language ModelsQuantum Chemical ModelingQuantum Chemical Property PredictionQuantum Chemistry Simulation
45
Advances in neural information processing systems 7
Computers & Mathematics with Applications · 1996 · 14.4K citations
MoleculeNet: a benchmark for molecular machine learning
Zhenqin Wu, Bharath Ramsundar, Evan N. Feinberg et al. · Chemical Science · 2017 · 2.9K citations · Full text
Quantum chemistry structures and properties of 134 kilo molecules
Raghunathan Ramakrishnan, Pavlo O. Dral, Matthias Rupp et al. · Scientific Data · 2014 · 2K citations · Full text
Analyzing Learned Molecular Representations for Property Prediction
Kevin Yang, Kyle Swanson, Wengong Jin et al. · Journal of Chemical Information and Modeling · 2019 · 1.8K citations · Full text