Obsessing over model version matters less than workflow.

An AI-driven computational toolkit, Gcoupler, integrates ligand design, statistical modeling, and graph neural networks to predict endogenous metabolites that allosterically modulate the GPCR–Gα ...

Abstract: Graph spectral filtering relies on a representation matrix to define the frequency-domain transformations. Conventional approaches use fixed graph representations, which limit their ...

Abstract: This article proposes a machine-learning (ML) method to accelerate atomic-level device simulation. The main idea is to utilize graph convolutional network (GCN) to predict the potential ...