324 citations · 348 across the 6 of their papers we have counts for
7 papers
Scalable Spatio-Temporal SE(3) Diffusion for Long-Horizon Protein Dynamics
Nima Shoghi, Yuxuan Liu, Yuning Shen +3
Molecular dynamics (MD) simulations remain the gold standard for studying protein dynamics, but their computational cost limits access to biologically relevant timescales. Recent g…
RoFt-Mol: Benchmarking Robust Fine-Tuning with Molecular Graph Foundation Models
Shikun Liu, Deyu Zou, Nima Shoghi +3
In the era of foundation models, fine-tuning pre-trained models for specific downstream tasks has become crucial. This drives the need for robust fine-tuning methods to address cha…
MatterTune: An Integrated, User-Friendly Platform for Fine-Tuning Atomistic Foundation Models to Accelerate Materials Simulation and Discovery
Lingyu Kong, Nima Shoghi, Guoxiang Hu +2
Geometric machine learning models such as graph neural networks have achieved remarkable success in recent years in chemical and materials science research for applications such as…
Distribution Learning for Molecular Regression
Nima Shoghi, Pooya Shoghi, Anuroop Sriram +1
Using "soft" targets to improve model performance has been shown to be effective in classification settings, but the usage of soft targets for regression is a much less studied top…
From Molecules to Materials: Pre-training Large Generalizable Models for Atomic Property Prediction
Nima Shoghi, Adeesh Kolluru, John R. Kitchin +3
Foundation models have been transformational in machine learning fields such as natural language processing and computer vision. Similar success in atomic property prediction has b…
Open Challenges in Developing Generalizable Large Scale Machine Learning Models for Catalyst Discovery
Adeesh Kolluru, Muhammed Shuaibi, Aini Palizhati +6
The development of machine learned potentials for catalyst discovery has predominantly been focused on very specific chemistries and material compositions. While effective in inter…
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…