49 citations · 67 across the 7 of their papers we have counts for
4 papers · 1 filter
Closed-Form Test Functions for Biophysical Sequence Optimization Algorithms
Samuel Stanton, Robert Alberstein, Nathan Frey +2
There is a growing body of work seeking to replicate the success of machine learning (ML) on domains like computer vision (CV) and natural language processing (NLP) to applications…
SupSiam: Non-contrastive Auxiliary Loss for Learning from Molecular Conformers
Michael Maser, Ji Won Park, Joshua Yao-Yu Lin +3
We investigate Siamese networks for learning related embeddings for augmented samples of molecular conformers. We find that a non-contrastive (positive-pair only) auxiliary task ai…
Bringing Atomistic Deep Learning to Prime Time
Nathan C. Frey, Siddharth Samsi, Bharath Ramsundar +2
Artificial intelligence has not yet revolutionized the design of materials and molecules. In this perspective, we identify four barriers preventing the integration of atomistic dee…
Scalable Geometric Deep Learning on Molecular Graphs
Nathan C. Frey, Siddharth Samsi, Joseph McDonald +3
Deep learning in molecular and materials sciences is limited by the lack of integration between applied science, artificial intelligence, and high-performance computing. Bottleneck…