Title
Pathway-Guided Optimization of Deep Generative Molecular Design Models for Cancer Therapy Alif Bin Abdul Qayyum S. Mertins Amanda K. Paulson Nathan M. Urban Byung-Jun Yoon 193 0 0 05 Nov 2024
Report of the DOE/NSF Workshop on Correctness in Scientific Computing, June 2023, Orlando, FL Maya Gokhale Ganesh Gopalakrishnan Jackson Mayo Santosh Nagarakatte Cindy Rubio-González Stephen F. Siegel 106 7 0 25 Dec 2023
Evaluating Point-Prediction Uncertainties in Neural Networks for Drug Discovery Y. Fan Jonathan E. Allen K. McLoughlin Da Shi B. Bennion Xiaohua Zhang F. Lightstone 93 0 0 31 Oct 2022
A Dynamic, Hierarchical Resource Model for Converged Computing Daniel J. Milroy Claudia Misale Stephen Herbein D. Ahn 61 3 0 08 Sep 2021
Artificial Intelligence based Autonomous Molecular Design for Medical Therapeutic: A Perspective R. P. Joshi Neeraj Kumar 150 3 0 10 Feb 2021
IMPECCABLE: Integrated Modeling PipelinE for COVID Cure by Assessing Better LEads Aymen Al-Saadi Dario Alfè Y. Babuji Agastya P. Bhati Ben Blaiszik ... A. Tsaris Matteo Turilli H. V. Dam S. Wan David Wifling 160 32 0 13 Oct 2020