17 citations · 26 across the 6 of their papers we have counts for
7 papers
A roadmap for polymer informatics super-intelligence
Akhlak Mahmood, Janhavi Nistane, Huan Tran +2
Polymer informatics has matured from isolated property-prediction studies into an integrated discipline that couples data, models, and decision-making across the polymer design cyc…
Accelerated design of proton exchange membranes for green hydrogen production with artificial intelligence
Huan Tran, Akhlak Mahmood, Harshal Chaudhari +5
Water electrolysis is an eco-friendly method for hydrogen production that has reached significant levels of technological maturity. Among commercialized water-electrolysis technolo…
AI-Driven Design of poly(ethylene terephthalate)-replacement copolymers
Chiho Kim, Wei Xiong, Akhlak Mahmood +2
Poly(ethylene terephthalate) (PET), a widely used thermoplastic in packaging, textiles, and engineering applications, is valued for its strength, clarity, and chemical resistance.…
Polymer Composites Informatics for Flammability, Thermal, Mechanical and Electrical Property Predictions
Huan Tran, Chiho Kim, Rishi Gurnani +8
Polymer composite performance depends significantly on the polymer matrix, additives, processing conditions, and measurement setups. Traditional physics-based optimization methods…
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…
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…