arXiv Machine Learning By Yifan Xue, Srimukh Prasad Veccham, Saee Paliwal, Tyler Shimko, Micha Livne

Probabilistic Contrastive Pretraining for Multi-task ADME Property Prediction

Read the original on arXiv Machine Learning →

arXiv:2606. 11508v1 Announce Type: new Abstract: Accurate prediction of absorption, distribution, metabolism, and excretion (ADME) properties is critical to drug discovery, but remains challenging because ADME endpoints are noisy, interdependent, and often data-limited.

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