arXiv Machine Learning By Sean Lim

Predicting Quantifiability from Primary Screens to Prioritize Dose-Response Profiling

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The paper introduces a framework to predict whether a compound’s potency can be quantified in dose‑response profiling, treating quantifiability as a separate triage goal from biological activity. It shows that features from low‑cost primary screens, rather than molecular structure, strongly predict quantifiability, and that this prediction holds across new chemical scaffolds and assay families. The authors argue that incorporating quantifiability predictions can better allocate expensive dose‑response resources.

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arXiv Machine Learning
Jun 3

Fairness Definitions and Metrics in Deep Reinforcement Learning for Drug Discovery in Healthcare: A Rapid Evidence Review

arXiv:2606. 02902v1 Announce Type: cross Abstract: Deep reinforcement learning (DRL) is increasingly applied to de novo molecular design, but choices in data, rewards, and evaluation can yield uneven performance across disease areas and chemotypes.

By Esmaeil Shakeri, Ronnie de Souza Santos, Behrouz Far