519 citations · 523 across the 4 of their papers we have counts for
9 papers
Gas permeability, diffusivity, and solubility in polymers: Simulation-experiment data fusion and multi-task machine learning
Brandon K. Phan, Kuan-Hsuan Shen, Rishi Gurnani +3
Machine learning (ML) models for predicting gas permeability through polymers have traditionally relied on experimental data. While these models exhibit robustness within familiar…
Hydroxide Transport and Mechanical Properties of Polyolefin-Based Anion Exchange Membranes from Atomistic Molecular Dynamics Simulations
Mohammed Al Otmi, Ping Lin, William Schertzer +3
Anion exchange membranes are used in alkaline fuel cells and offer a promising alternative to the more expensive proton exchange membrane fuel cells. However, hydroxide ion conduct…
A Simple but Effective Approach to Improve Structured Language Model Output for Information Extraction
Yinghao Li, Rampi Ramprasad, Chao Zhang
Large language models (LLMs) have demonstrated impressive abilities in generating unstructured natural language according to instructions. However, their performance can be inconsi…
PolyGET: Accelerating Polymer Simulations by Accurate and Generalizable Forcefield with Equivariant Transformer
Rui Feng, Huan Tran, Aubrey Toland +4
Polymer simulation with both accuracy and efficiency is a challenging task. Machine learning (ML) forcefields have been developed to achieve both the accuracy of ab initio methods…
May the Force be with You: Unified Force-Centric Pre-Training for 3D Molecular Conformations
Rui Feng, Qi Zhu, Huan Tran +4
Recent works have shown the promise of learning pre-trained models for 3D molecular representation. However, existing pre-training models focus predominantly on equilibrium data an…
Machine learning force fields: Construction, validation, and outlook
Venkatesh Botu, Rohit Batra, James Chapman +1
Force fields developed with machine learning methods in tandem with quantum mechanics are beginning to find merit, given their (i) low cost, (ii) accuracy, and (iii) versatility. R…