In silico chemical experiments in the Age of AI: From quantum chemistry to machine learning and back
Computational chemistry is an indispensable tool for understanding molecules and
predicting chemical properties. However, traditional computational methods face significant …
predicting chemical properties. However, traditional computational methods face significant …
Second-order optimization strategies for neural network quantum states
The Variational Monte Carlo (VMC) method has recently seen important advances through
the use of neural network quantum states. While more and more sophisticated ansatze have …
the use of neural network quantum states. While more and more sophisticated ansatze have …
Randomized Kaczmarz with tail averaging
The randomized Kaczmarz (RK) method is a well-known approach for solving linear least-
squares problems with a large number of rows. RK accesses and processes just one row at …
squares problems with a large number of rows. RK accesses and processes just one row at …
Neural Pfaffians: Solving Many Many-Electron Schr\" odinger Equations
Neural wave functions accomplished unprecedented accuracies in approximating the
ground state of many-electron systems, though at a high computational cost. Recent works …
ground state of many-electron systems, though at a high computational cost. Recent works …
Simple Fermionic backflow states via a systematically improvable tensor decomposition
We present an effective ansatz for the wave function of correlated electrons that brings
closer the fields of machine learning parameterizations and tensor rank decompositions. We …
closer the fields of machine learning parameterizations and tensor rank decompositions. We …
Worth Their Weight: Randomized and Regularized Block Kaczmarz Algorithms without Preprocessing
Due to the ever growing amounts of data leveraged for machine learning and scientific
computing, it is increasingly important to develop algorithms that sample only a small portion …
computing, it is increasingly important to develop algorithms that sample only a small portion …
Ground state phases of the two-dimension electron gas with a unified variational approach
The two-dimensional electron gas (2DEG) is a fundamental model, which is drawing
increasing interest because of recent advances in experimental and theoretical studies of …
increasing interest because of recent advances in experimental and theoretical studies of …
Unified Variational Approach Description of Ground-State Phases of the Two-Dimensional Electron Gas
The two-dimensional electron gas (2DEG) is a fundamental model, which is drawing
increasing interest because of recent advances in experimental and theoretical studies of …
increasing interest because of recent advances in experimental and theoretical studies of …
Exact Sampling for Classical and Quantum Many-Body Systems
D Wu - 2024 - infoscience.epfl.ch
Many-body systems at low temperature have revealed non-trivial phases of materials, such
as spin liquids, which have found applications in the evolving fields of superconductivity …
as spin liquids, which have found applications in the evolving fields of superconductivity …