Mitigating Molecular Aggregation in Drug Discovery with Predictive Insights from Explainable AI

3 June 2023

Papers citing "Mitigating Molecular Aggregation in Drug Discovery with Predictive Insights from Explainable AI"

4 / 4 papers shown

Title
Improving Counterfactual Truthfulness for Molecular Property Prediction through Uncertainty Quantification Jonas Teufel Annika Leinweber Pascal Friederich 123 0 0 03 Apr 2025
Graph neural networks for materials science and chemistry Patrick Reiser Marlen Neubert André Eberhard Luca Torresi Chen Zhou ... Houssam Metni Clint van Hoesel Henrik Schopmans T. Sommer Pascal Friederich GNN AI4CE 87 397 0 05 Aug 2022
Combating small molecule aggregation with machine learning Kuan-Ting Lee An Yang Yen-Chu Lin D. Reker G. Bernardes T. Rodrigues 57 12 0 01 May 2021
Optimization of Molecules via Deep Reinforcement Learning Zhenpeng Zhou S. Kearnes Li Li R. Zare Patrick F. Riley AI4CE 82 540 0 19 Oct 2018