118 citations · 170 across the 4 of their papers we have counts for
5 papers
Leveraging Large Language Models to Predict Atomic Oxygen Erosion of Polymers in Low Earth Orbit
Jared Solovei, Sakshi Agarwal, Aubrey Toland +5
Low Earth orbit (LEO), home to most active satellites, is projected to undergo a debris-fragmentation cascade known as Kessler Syndrome. In light of this eventuality, it is imperat…
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…
Polymer informatics at-scale with multitask graph neural networks
Rishi Gurnani, Christopher Kuenneth, Aubrey Toland +1
Artificial intelligence-based methods are becoming increasingly effective at screening libraries of polymers down to a selection that is manageable for experimental inquiry. The va…
Database, Features, and Machine Learning Model to Identify Thermally Driven Metal-Insulator Transition Compounds
Alexandru B. Georgescu, Peiwen Ren, Aubrey R. Toland +6
Metal-insulator transition (MIT) compounds are materials that may exhibit insulating or metallic behavior, depending on the physical conditions, and are of immense fundamental inte…