47 citations · 60 across the 10 of their papers we have counts for
6 papers · 1 filter
An open benchmark for machine learning-based polymer property prediction
Robert W. Learsch, Nicholas Liesen, Daniel S. Levine +2
Polymer property prediction lacks open, standardized benchmarks that enable rigorous comparison of machine-learning methods, with existing resources covering only a narrow fraction…
BOOM: Benchmarking Out-Of-distribution Molecular Property Predictions of Machine Learning Models
Evan R. Antoniuk, Shehtab Zaman, Tal Ben-Nun +10
Data-driven molecular discovery leverages artificial intelligence/machine learning (AI/ML) and generative modeling to filter and design novel molecules. Discovering novel molecules…
Active Learning Enables Generation of Molecules that Advance the Known Pareto Front
Evan R. Antoniuk, Peggy Li, Nathan Keilbart +3
Although generative models hold promise for discovering molecules with optimized desired properties, they often fail to suggest synthesizable molecules that improve upon the proper…
Zeroth-Order SciML: Non-intrusive Integration of Scientific Software with Deep Learning
Ioannis Tsaknakis, Bhavya Kailkhura, Sijia Liu +4
Using deep learning (DL) to accelerate and/or improve scientific workflows can yield discoveries that are otherwise impossible. Unfortunately, DL models have yielded limited succes…
Reliable Graph Neural Network Explanations Through Adversarial Training
Donald Loveland, Shusen Liu, Bhavya Kailkhura +2
Graph neural network (GNN) explanations have largely been facilitated through post-hoc introspection. While this has been deemed successful, many post-hoc explanation methods have…
Explainable Deep Learning for Uncovering Actionable Scientific Insights for Materials Discovery and Design
Shusen Liu, Bhavya Kailkhura, Jize Zhang +4
The scientific community has been increasingly interested in harnessing the power of deep learning to solve various domain challenges. However, despite the effectiveness in buildin…