crossrefMachine Learning and Knowledge Extraction2022-08-05
VLA-SMILES: Variable-Length-Array SMILES Descriptors in Neural Network-Based QSAR Modeling
Antonina L. Nazarova, Aiichiro Nakano
Machine learning represents a milestone in data-driven research, including material informatics, robotics, and computer-aided drug discovery. With the continuously growing virtual and synthetically available chemical space, efficient and robust quantitative structure–activity rel…