Research Digest — 2026-08-09¶
ML Interatomic Potentials¶
1. Six Open Questions in Machine-Learned Interatomic Potentials¶
Source: arXiv (2606.07327) · 📅 2026-07-01 · ↗ Open paper
Perspective article outlining six key open challenges in MLIP development: equivariant architectures (NequIP, MACE), long-range interactions, foundational models, uncertainty quantification, training data efficiency, and transferability across chemical spaces. Discusses how these gaps impact materials discovery for energy applications.
Relevance to DENG.Group
Important reference for the group's ML potential methodology. Directly informs Yanhao's potential development strategy. Good reading for the whole group on MLIP best practices.
2. A foundation machine learning potential with polarizable long-range interactions¶
Source: Nature Communications (s41467-025-65496-3) · 📅 2025-12-01 · ↗ Open paper
Presents a foundational ML interatomic potential architecture incorporating polarizable long-range electrostatic interactions. Achieves improved accuracy across diverse chemical environments by combining local message-passing with explicit charge equilibration, enabling broad transferability.
Relevance to DENG.Group
Relevant to Yanhao's ML potential work — the long-range polarization approach could improve accuracy for solid electrolyte systems where electrostatics dominate ion transport.
3. High-performance training and inference for deep equivariant interatomic potentials (NequIP framework overhaul)¶
Source: Digital Discovery (DD-5-4-1229667) · 📅 2026-04-01 · ↗ Open paper
Presents a major overhaul of the NequIP framework focusing on multi-node parallelism, computational performance, and extensibility. Achieves significant speedups in both training and MD inference, making large-scale MLIP simulations more accessible for materials science applications.
Relevance to DENG.Group
Directly relevant to Tim's cluster management role and the group's computational infrastructure. The performance improvements enable longer timescale simulations of solid electrolyte systems.
Sulfide Electrolytes¶
4. Fluorine-doped argyrodite sulfide electrolyte enables high-performance all-solid-state batteries with 4.6 V cathodes¶
Source: National Science Review (nwaf217) · 📅 2026-07-01 · ↗ Open paper
Reports a fluorine-doped argyrodite sulfide electrolyte that enables all-solid-state batteries compatible with high-voltage (4.6 V) cathodes. The F-doping stabilizes the electrolyte against oxidative decomposition while maintaining high ionic conductivity.
Relevance to DENG.Group
Relevant to the group's sulfide electrolyte research direction. The doping strategy and high-voltage stability data could inform computational studies of electrolyte design.
5. Argyrodite sulfide electrolytes with dry atmospheric stability: systematic investigation of air effects¶
Source: Advanced Materials (adma.73671) · 📅 2026-07-01 · ↗ Open paper
Systematically investigates the effects of N2, O2, and moisture on argyrodite sulfide electrolytes. Identifies specific degradation pathways under dry atmospheric conditions and proposes strategies to improve air stability without compromising ionic conductivity.
Relevance to DENG.Group
Practical relevance for sulfide electrolyte handling and processing. Informative for computational studies of surface degradation mechanisms.
Grain Boundaries & Dendrite¶
6. Atomistic modeling of bulk and grain boundary diffusion in solid electrolyte Li6PS5Cl using machine-learning interatomic potentials¶
Source: Physical Review Materials (PhysRevMaterials.8.115407) · 📅 2024-11-01 · ↗ Open paper
Applies ML interatomic potentials to model lithium diffusion in both bulk and grain boundary regions of argyrodite Li6PS5Cl. Reveals how grain boundaries create fast diffusion channels in some orientations while blocking transport in others, providing mechanistic insight into polycrystalline electrolyte performance.
Relevance to DENG.Group
Perfect intersection of Cheng's grain boundary work and Yanhao's ML potentials expertise. The argyrodite system is directly relevant to the group's sulfide electrolyte interests.
7. Dendrite-tolerant fast-kinetics design for all-solid-state batteries via Li3PO4-based interphase engineering¶
Source: Energy Storage Materials (S2405829726004678) · 📅 2026-07-01 · ↗ Open paper
Designs a Li-metal anode interface that provides high ionic conductivity while promoting formation of a robust Li3PO4-based interphase, creating a dendrite-tolerant interface. The fast-kinetics approach complements conventional mechanical-blocking strategies for dendrite suppression.
Relevance to DENG.Group
Relevant to Shoutong Jin's phase-field dendrite simulation work. The interphase engineering concept provides a modeling target for understanding how interfacial chemistry controls dendrite initiation.