A Bayesian Committee Machine Potential for Oxygen-containing Organic Compounds

arXiv:2403.01158v1 Announce Type: cross
Abstract: Understanding the pivotal role of oxygen-containing organic compounds in serving as an energy source for living organisms and contributing to protein formation is crucial in the field of biochemistry. This study addresses the challenge of comprehending protein-protein interactions (PPI) and developing predicitive models for proteins and organic compounds, with a specific focus on quantifying their binding affinity. Here, we introduce the active Bayesian Committee Machine (BCM) potential, specifically designed to predict oxygen-containing organic compounds within …

abstract arxiv bayesian biochemistry challenge cond-mat.mtrl-sci cs.lg energy interactions machine pivotal protein proteins role study type understanding