Orbformer is a quantum Monte Carlo foundation model pretrained on thousands of molecular structures. It can be fine-tuned to yield accurate wavefunctions, including for multireference phenomena, with ...

Implement and maintain evaluation pipelines for exchange correlation functionals for materials using software packages like VASP, CP2K, QuantumEspresso, FHI-aims, PySCF, or similar Work cross-function...

Skala exchange-correlation functional. Contribute to microsoft/skala development by creating an account on GitHub.

The current administration in the US has, through various funding agencies such as the NSF and NIH, has recently suspended virtually all federal grants to my home university, UCLA (including my own p...

Aurora, a new large-scale foundation model trained on more than one million hours of diverse geophysical data, outperforms operational forecasts in predicting air quality, ocean wave dynamics, tropica...

Electronic-structure theory is the foundation of the description of materials including multiscale modeling of their properties and functions. Obviously, without sufficient accuracy at the base, relia...

We seek to understand if there is interest in being able to attend NeurIPS in Europe, i.e. without travelling to San Diego, US. In the following, assume that it is possible to present accepted papers ...

France’s research minister said the scientist was traveling to Houston for a conference when his phone was searched

Official implementation of MatterGen -- a generative model for inorganic materials design across the periodic table that can be fine-tuned to steer the generation towards a wide range of property c...

MatterSim: A deep learning atomistic model across elements, temperatures and pressures. - microsoft/mattersim

Roadmap on methods and software for electronic structure based simulations in chemistry and materials, Volker Blum, Ryoji Asahi, Jochen Autschbach, Christoph Bannwarth, Gustav Bihlmayer, Stefan Blügel, Lori A Burns, T Daniel Crawford, William Dawson, Wibe Albert de Jong, Claudia Draxl, Claudia Filippi, Luigi Genovese, Paolo Giannozzi, Niranjan Govind, Sharon Hammes-Schiffer, Jeff R Hammond, Benjamin Hourahine, Anubhav Jain, Yosuke Kanai, Paul R C Kent, Ask Hjorth Larsen, Susi Lehtola, Xiaosong Li, Roland Lindh, Satoshi Maeda, Nancy Makri, Jonathan Moussa, Takahito Nakajima, Jessica A Nash, Micael J T Oliveira, Pansy D Patel, Giovanni Pizzi, Geoffrey Pourtois, Benjamin P Pritchard, Eran Rabani, Markus Reiher, Lucia Reining, Xinguo Ren, Mariana Rossi, H Bernhard Schlegel, Nicola Seriani, Lyudmila V Slipchenko, Alexander Thom, Edward F Valeev, Benoit Van Troeye, Lucas Visscher, Vojtěch Vlček, Hans-Joachim Werner, David B Williams-Young, Theresa Windus