948 citations · 2.2k across the 33 of their papers we have counts for
9 papers · 1 filter
Implementing a Scalable, Redeployable and Multitiered Repository for FAIR and Secure Scientific Data Sharing: The BIG-MAP Archive
Valeria Granata, Francois Liot, Xing Wang +5
Data sharing in large consortia, such as research collaborations or industry partnerships, requires addressing both organizational and technical challenges. A common platform is es…
The Interoperability Challenge in DFT Workflows Across Implementations
S. K. Steensen, T. S. Thakur, M. Dillenz +11
Interoperability and cross-validation remains a significant challenge in the computational materials discovery community. In this context, we introduce a common input/output standa…
GO-Diff: Data-free and amortized global structure optimization
Nikolaj Rønne, Tejs Vegge, Arghya Bhowmik
We introduce GO-Diff, a diffusion-based method for global structure optimization that learns to directly sample low-energy atomic configurations without requiring prior data or exp…
HIP: Hessian Interatomic Potentials without derivatives
Andreas Burger, Luca Thiede, Nikolaj Rønne +5
Molecular Hessians, the second derivatives of the potential energy, are fundamental to many workflows in computational chemistry. Usually, accurate Hessians are computationally exp…
A Perspective on Quantum Computing Applications in Quantum Chemistry using 25--100 Logical Qubits
Yuri Alexeev, Victor S. Batista, Nicholas Bauman +27
The intersection of quantum computing and quantum chemistry represents a promising frontier for achieving quantum utility in domains of both scientific and societal relevance. Owin…
Acoustic Classification of Maritime Vessels using Learnable Filterbanks
Jonas Elsborg, Tejs Vegge, Arghya Bhowmik
Reliably monitoring and recognizing maritime vessels based on acoustic signatures is complicated by the variability of different recording scenarios. A robust classification framew…
Autonomous nanoparticle synthesis by design
Andy S. Anker, Jonas H. Jensen, Miguel Gonzalez-Duque +9
Controlled synthesis of materials with specified atomic structures underpins technological advances yet remains reliant on iterative, trial-and-error approaches. Nanoparticles (NPs…
ELECTRA: A Cartesian Network for 3D Charge Density Prediction with Floating Orbitals
Jonas Elsborg, Luca Thiede, Alán Aspuru-Guzik +2
We present the Electronic Tensor Reconstruction Algorithm (ELECTRA) - an equivariant model for predicting electronic charge densities using floating orbitals. Floating orbitals are…
A tomographic interpretation of structure-property relations for materials discovery
Raul Ortega-Ochoa, Alán Aspuru-Guzik, Tejs Vegge +1
Recent advancements in machine learning (ML) for materials have demonstrated that "simple" materials representations (e.g., the chemical formula alone without structural informatio…