203 citations · 305 across the 14 of their papers we have counts for
4 papers · 1 filter
Universal Thermodynamic Interatomic Potentials for Crystalline Materials
Juno Nam, Bowen Deng, Xiaochen Du +3
Free energies govern solid-state phase stability, yet computational materials discovery still relies largely on ground-state energies because free energy calculations require ensem…
Harnessing AtomisticSkills for Agentic Atomistic Research
Bowen Deng, Bohan Li, Matthew Cox +20
Computational materials science and chemistry span vast knowledge domains and fractured software ecosystems. Although large language models (LLMs) have demonstrated research capabi…
Smooth Dynamic Cutoffs for Machine Learning Interatomic Potentials
Kevin Han, Haolin Cong, Bowen Deng +1
Machine learning interatomic potentials (MLIPs) have proven to be wildly useful for molecular dynamics simulations, powering countless drug and materials discovery applications. Ho…
Mechanisms of alkali ionic transport in amorphous oxyhalides solid state conductors
Luca Binci, KyuJung Jun, Bowen Deng +1
Amorphous oxyhalides have attracted significant attention due to their relatively high ionic conductivity (1 mS cm), excellent chemical stability, mechanical softness, an…