13 papers
Microstructural Insights into Fast Ion Transport in Solid Electrolytes via Multiscale Modeling
Yongliang Ou, Lena Scholz, Sanath Keshav +7
Improving solid electrolytes is critical for high-performance all-solid-state batteries, yet the microstructural features that enable fast ion transport remain poorly understood. H…
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…
Reweighting free energy profiles between universal machine learning interatomic potentials for fast consensus building
Sauradeep Majumdar, Miguel Steiner, Johannes C. B. Dietschreit +4
Free energy profiles serve as a fundamental bridge between microscopic atomic fluctuations and macroscopic thermodynamic observables. Estimating the free energy profile along a rea…
A Priori Sampling of Transition States with Guided Diffusion
Hyukjun Lim, Soojung Yang, Lucas Pinède +3
Transition states, the first-order saddle points on the potential energy surfaces, govern the kinetics and mechanisms of chemical reactions and conformational changes. Locating the…
Computational Design and Experimental Validation of Photoactive PARP1 Inhibitors
Simon Axelrod, Miroslav KaÅ¡par, Kristýna JelÃnková +8
Light-activated drugs are a promising way to treat localized diseases for which existing treatments have severe side effects. However, their development is complicated by the set o…
Scaling Autoregressive Models for Lattice Thermodynamics
Xiaochen Du, Juno Nam, Sulin Liu +1
Predicting how materials behave under realistic conditions requires understanding the statistical distribution of atomic configurations on crystal lattices, a problem central to al…