arXiv Machine Learning By Qingyang Zou, Jiaye Huang, Hangbo Xie, Jiayue Yin, Youyi Song, Jinfeng Liu

RAVEN: Frozen Random Graph Reservoirs with Physics-Informed Interaction Fingerprints for Protein-Ligand Binding Affinity Prediction

Read the original on arXiv Machine Learning →

arXiv:2608. 09099v1 Announce Type: new Abstract: Quantitative estimation of protein-ligand binding affinity from three-dimensional complex structures is a fundamental task in structure-based computational chemistry and molecular modeling.

Summary generated by The Flow from the publisher's feed. The full article lives at arXiv Machine Learning.

arXiv Machine Learning
Jul 3

An Additive MLP-GNN Framework for Characterizing Chemical and Structural Contributions to Aqueous Solubility

arXiv:2607. 02212v1 Announce Type: cross Abstract: Aqueous solubility is a key property in early-stage drug discovery, but most predictive models merge physicochemical descriptors and molecular graph information into a single representation, obscuring whether a prediction is driven by global chemistry, molecular structure, or both.

By Sampreeti Bhattacharya, Arkaprava Roy