324 citations · 741 across the 7 of their papers we have counts for
7 papers
AdsorbML: A Leap in Efficiency for Adsorption Energy Calculations using Generalizable Machine Learning Potentials
Janice Lan, Aini Palizhati, Muhammed Shuaibi +6
Computational catalysis is playing an increasingly significant role in the design of catalysts across a wide range of applications. A common task for many computational methods is…
Spherical Channels for Modeling Atomic Interactions
C. Lawrence Zitnick, Abhishek Das, Adeesh Kolluru +5
Modeling the energy and forces of atomic systems is a fundamental problem in computational chemistry with the potential to help address many of the world's most pressing problems,…
The Open Catalyst 2022 (OC22) Dataset and Challenges for Oxide Electrocatalysts
Richard Tran, Janice Lan, Muhammed Shuaibi +14
The development of machine learning models for electrocatalysts requires a broad set of training data to enable their use across a wide variety of materials. One class of materials…
Plug and Play Language Models: A Simple Approach to Controlled Text Generation
Sumanth Dathathri, Andrea Madotto, Janice Lan +5
Large transformer-based language models (LMs) trained on huge text corpora have shown unparalleled generation capabilities. However, controlling attributes of the generated languag…
First-Order Preconditioning via Hypergradient Descent
Ted Moskovitz, Rui Wang, Janice Lan +4
Standard gradient descent methods are susceptible to a range of issues that can impede training, such as high correlations and different scaling in parameter space.These difficulti…
LCA: Loss Change Allocation for Neural Network Training
Janice Lan, Rosanne Liu, Hattie Zhou +1
Neural networks enjoy widespread use, but many aspects of their training, representation, and operation are poorly understood. In particular, our view into the training process is…