492 citations · 2k across the 17 of their papers we have counts for
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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…
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…
Ab-Initio Solution of the Many-Electron Schrödinger Equation with Deep Neural Networks
David Pfau, James S. Spencer, Alexander G. de G. Matthews +1
Given access to accurate solutions of the many-electron Schrödinger equation, nearly all chemistry could be derived from first principles. Exact wavefunctions of interesting chemic…