I am very happy to share Orbformer, a foundation model for wavefunctions using deep QMC that offers a route to tackle strongly correlated quantum states!
arxiv.org/abs/2506.19960 (1/n)
arxiv.org
Reliable description of bond breaking remains a major challenge for quantum chemistry due to the multireferential character of the electronic structure in dissociating species. Multireferential method...
Our results show that physical intuitions like the nearsightedness of electronic matter may be useful inductive biases for designing efficient yet accurate machine learning-based electronic structure methods.
In the real world, this leads to speedups of up to 10x when scaling to a large number of electrons, as we do in this work. Thanks to VMC's embarrassingly parallel nature, this will enable the study of larger and more challenging systems as hardware progresses.
