203 citations · 305 across the 14 of their papers we have counts for
12 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…
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…
Hierarchical high-throughput screening of alkaline-stable lithium-ion conductors combining machine learning and first-principles calculations
Zhuohan Li, KyuJung Jun, Bowen Deng +1
Solid-state batteries require lithium-ion conductors that combine high ionic conductivity with stability under harsh electrochemical and chemical conditions. Here, we investigate t…
Modeling phase transformations in Mn-rich disordered rocksalt cathodes with machine learning interatomic potentials
Peichen Zhong, Bowen Deng, Shashwat Anand +2
Mn-rich disordered rocksalt (DRX) cathode materials exhibit a phase transformation from a disordered to a partially disordered spinel-like structure (-phase) during electrochemi…
Cross-functional transferability in universal machine learning interatomic potentials
Xu Huang, Bowen Deng, Peichen Zhong +3
The rapid development of universal machine learning interatomic potentials (uMLIPs) has demonstrated the possibility for generalizable learning of the universal potential energy su…
Crystal structure prediction with host-guided inpainting generation and foundation potentials
Peichen Zhong, Xinzhe Dai, Bowen Deng +2
Unconditional crystal structure generation with diffusion models faces challenges in identifying symmetric crystals as the unit cell size increases. We present the Crystal Host-Gui…
A practical guide to machine learning interatomic potentials -- Status and future
Ryan Jacobs, Dane Morgan, Siamak Attarian +27
The rapid development and large body of literature on machine learning interatomic potentials (MLIPs) can make it difficult to know how to proceed for researchers who are not exper…
A Foundational Potential Energy Surface Dataset for Materials
Aaron D. Kaplan, Runze Liu, Ji Qi +6
Accurate potential energy surface (PES) descriptions are essential for atomistic simulations of materials. Universal machine learning interatomic potentials (UMLIPs) offer…
Materials Graph Library (MatGL), an open-source graph deep learning library for materials science and chemistry
Tsz Wai Ko, Bowen Deng, Marcel Nassar +7
Graph deep learning models, which incorporate a natural inductive bias for a collection of atoms, are of immense interest in materials science and chemistry. Here, we introduce the…
Overcoming systematic softening in universal machine learning interatomic potentials by fine-tuning
Bowen Deng, Yunyeong Choi, Peichen Zhong +6
Machine learning interatomic potentials (MLIPs) have introduced a new paradigm for atomic simulations. Recent advancements have seen the emergence of universal MLIPs (uMLIPs) that…
Effect of cation-disorder on lithium transport in halide superionic conductors
Peichen Zhong, Sunny Gupta, Bowen Deng +2
LiZrCl (LZC) is a promising solid-state electrolyte due to its affordability, moisture stability, and high ionic conductivity. We computationally investigate the role of ca…
Matbench Discovery -- A framework to evaluate machine learning crystal stability predictions
Janosh Riebesell, Rhys E. A. Goodall, Philipp Benner +7
The rapid adoption of machine learning (ML) in domain sciences necessitates best practices and standardized benchmarking for performance evaluation. We present Matbench Discovery,…