129 citations · 762 across the 16 of their papers we have counts for
4 papers · 1 filter
A Self-Attention Ansatz for Ab-initio Quantum Chemistry
Ingrid von Glehn, James S. Spencer, David Pfau
We present a novel neural network architecture using self-attention, the Wavefunction Transformer (Psiformer), which can be used as an approximation (or Ansatz) for solving the man…
ipie: A Python-based Auxiliary-Field Quantum Monte Carlo Program with Flexibility and Efficiency on CPUs and GPUs
Fionn D. Malone, Ankit Mahajan, James S. Spencer +1
We report the development of a python-based auxiliary-field quantum Monte Carlo (AFQMC) program, ipie, with preliminary timing benchmarks and new AFQMC results on the isomerization…
Ab-initio quantum chemistry with neural-network wavefunctions
Jan Hermann, James Spencer, Kenny Choo +5
Machine learning and specifically deep-learning methods have outperformed human capabilities in many pattern recognition and data processing problems, in game playing, and now also…
Developments in Stochastic Coupled Cluster Theory: The initiator approximation and application to the Uniform Electron Gas
James S. Spencer, Alex J. W. Thom
We describe further details of the Stochastic Coupled Cluster method and a diagnostic of such calculations, the shoulder height, akin to the plateau found in Full Configuration Int…