DFT: A Universal Quantum Chemistry Dataset of Drug-Like Molecules and a Benchmark for Neural Network Potentials.
Kuzma KhrabrovAnton BerArtem TsypinKonstantin UsheninEgor RumiantsevAlexander TelepovDmitry ProtasovIlya ShenbinAnton AlekseevMikhail ShirokikhSergey I. NikolenkoElena TutubalinaArtur KadurinPublished in: CoRR (2024)
Keyphrases
- neural network
- chemical reactions
- chemical compounds
- ligand docking
- virtual screening
- pharmaceutical industry
- discrete fourier transform
- neural network model
- fault diagnosis
- genetic algorithm
- artificial neural networks
- back propagation
- higher order
- fuzzy logic
- pattern recognition
- neural network is trained
- learning vector quantization
- organic chemistry
- fuzzy artmap
- information retrieval
- database
- synthetic datasets
- drug discovery
- feed forward neural networks
- real world
- bp neural network
- recurrent neural networks
- feed forward
- self organizing maps
- image compression