948 citations · 2.2k across the 33 of their papers we have counts for
36 papers
Dense and porous phase transition study of SEI formation using phase-field method
Joonyeob Jeon, Lukas Kobbing, Tejs Vegge +3
The solid electrolyte interphase (SEI) is essential for the long-term stability of batteries because it influences the reactions between the electrode and electrolyte. Despite prev…
Energetically Driven Structure Matching for Autonomous Total X-ray Scattering Experiments
Emil J. P. Frost, Martin A. Karlsen, Jonas H. Jensen +6
The emergence of autonomous laboratories motivates rapid conversion of experimental data into reliable atomistic models on time-scales compatible with closed-loop optimization. Her…
SoLiD26: A First Principles Solid-Liquid Interface Dataset for Machine-learned Interatomic Potentials
Jonas Busk, Emil J. P. Frost, Yogeshwaran Krishnan +7
Machine-learned interatomic potentials (MLIPs) for solid-liquid interfaces in advanced materials applications, e.g., electrochemistry, catalysis and corrosion, require training dat…
How Molecular Generative Models Organize Molecular Identity
Raul Ortega-Ochoa, Tejs Vegge, Jens S. Bakander +3
Generative models for matter are often evaluated as samplers over output representations, and their latent spaces are commonly used as proxies for navigating chemical space. Much l…
AtomComposer: Discovering Chemical Space from First Principles with Reinforcement Learning
Bjarke Hastrup, Francois Cornet, Tejs Vegge +1
Discovering novel stable molecules without training data remains a grand scientific challenge. Current molecular generative models are trained on large, pre-curated datasets, which…
A large scale multi-modal workflow for battery characterization: from concept to implementation
François Cadiou, Cinthya Herrera, Duncan Atkins +32
The development of material acceleration platforms in battery research requires integrating complementary techniques and correlating heterogeneous experimental datasets. Here, this…