3 papers
cs.LG2026
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…
cs.LG2025
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…
cond-mat.mtrl-sci2025
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…