Deepmol: an automated machine and deep learning framework for computational chemistry.

ABSTRACT: The domain of computational chemistry has experienced a significant evolution due to the introduction of Machine Learning (ML) technologies. Despite its potential to revolutionize the field, researchers are often encumbered by obstacles, such as the complexity of selecting optimal algorithms, the automation of data pre-processing steps, the necessity for adaptive feature engineering, and the assurance of model performance consistency across different datasets. Addressing these issues head-on, DeepMol stands out as an Automated ML (AutoML) tool by automating critical steps of the ML pipeline. DeepMol rapidly and automatically identifies the most effective data representation, pre-processing methods and model configurations for a specific molecular property/activity prediction problem. On 22

SUBMITTER: Correia J 

PROVIDER: S-EPMC11622685 | biostudies-literature | 2024 Dec

REPOSITORIES: biostudies-literature