Smart distributed data factory volunteer computing platform for active learning-driven molecular data acquisition.

ABSTRACT: This paper presents the smart distributed data factory (SDDF), an AI-driven distributed computing platform designed to address challenges in drug discovery by creating comprehensive datasets of molecular conformations and their properties. SDDF uses volunteer computing, leveraging the processing power of personal computers worldwide to accelerate quantum chemistry (DFT) calculations. To tackle the vast chemical space and limited high-quality data, SDDF employs an ensemble of machine learning (ML) models to predict molecular properties and selectively choose the most challenging data points for further DFT calculations. The platform also generates new molecular conformations using molecular dynamics with the forces derived from these models. SDDF makes several contributions: the volunteer c

SUBMITTER: Ghukasyan T 

PROVIDER: S-EPMC11868574 | biostudies-literature | 2025 Feb

REPOSITORIES: biostudies-literature