292 citations · 537 across the 17 of their papers we have counts for
8 papers · 1 filter
Graph Contrastive Learning for Materials
Teddy Koker, Keegan Quigley, Will Spaeth +2
Recent work has shown the potential of graph neural networks to efficiently predict material properties, enabling high-throughput screening of materials. Training these models, how…
A Pareto-optimal compositional energy-based model for sampling and optimization of protein sequences
Nataša Tagasovska, Nathan C. Frey, Andreas Loukas +9
Deep generative models have emerged as a popular machine learning-based approach for inverse design problems in the life sciences. However, these problems often require sampling ne…
Roughness of molecular property landscapes and its impact on modellability
Matteo Aldeghi, David E. Graff, Nathan Frey +4
In molecular discovery and drug design, structure-property relationships and activity landscapes are often qualitatively or quantitatively analyzed to guide the navigation of chemi…
Great Power, Great Responsibility: Recommendations for Reducing Energy for Training Language Models
Joseph McDonald, Baolin Li, Nathan Frey +3
The energy requirements of current natural language processing models continue to grow at a rapid, unsustainable pace. Recent works highlighting this problem conclude there is an u…
The MIT Supercloud Workload Classification Challenge
Benny J. Tang, Qiqi Chen, Matthew L. Weiss +24
High-Performance Computing (HPC) centers and cloud providers support an increasingly diverse set of applications on heterogenous hardware. As Artificial Intelligence (AI) and Machi…
SELFIES and the future of molecular string representations
Mario Krenn, Qianxiang Ai, Senja Barthel +28
Artificial intelligence (AI) and machine learning (ML) are expanding in popularity for broad applications to challenging tasks in chemistry and materials science. Examples include…
Benchmarking Resource Usage for Efficient Distributed Deep Learning
Nathan C. Frey, Baolin Li, Joseph McDonald +6
Deep learning (DL) workflows demand an ever-increasing budget of compute and energy in order to achieve outsized gains. Neural architecture searches, hyperparameter sweeps, and rap…
FastFlows: Flow-Based Models for Molecular Graph Generation
Nathan C. Frey, Vijay Gadepally, Bharath Ramsundar
We propose a framework using normalizing-flow based models, SELF-Referencing Embedded Strings, and multi-objective optimization that efficiently generates small molecules. With an…