相关论文: Open-Source Fermionic Neural Networks with Ionic C…

Given access to accurate solutions of the many-electron Schr\"odinger equation, nearly all chemistry could be derived from first principles. Exact wavefunctions of interesting chemical systems are out of reach because they are NP-hard to…

Deep learning techniques have opened a new venue for electronic structure theory in recent years. In contrast to traditional methods, deep neural networks provide much more expressive and flexible wave function ansatz, resulting in better…

In this note, we establish some connections between standard (data-driven) neural network-based solvers for PDE and eigenvalue problems developed on one side in the applied mathematics and engineering communities (e.g. Deep-Ritz and Physics…

[New and updated results were published in Nature Chemistry, doi:10.1038/s41557-020-0544-y.] The electronic Schr\"odinger equation describes fundamental properties of molecules and materials, but can only be solved analytically for the…

Deep neural networks have been extremely successful as highly accurate wave function ans\"atze for variational Monte Carlo calculations of molecular ground states. We present an extension of one such ansatz, FermiNet, to calculations of the…

Computing accurate yet efficient approximations to the solutions of the electronic Schr\"odinger equation has been a paramount challenge of computational chemistry for decades. Quantum Monte Carlo methods are a promising avenue of…

Predicting the structure of quantum many-body systems from the first principles of quantum mechanics is a common challenge in physics, chemistry, and material science. Deep machine learning has proven to be a powerful tool for solving…

Recently developed neural network-based \emph{ab-initio} solutions (Pfau et. al arxiv:1909.02487v2) for finding ground states of fermionic systems can generate state-of-the-art results on a broad class of systems. In this work, we improve…

We examined multiple deep neural network (DNN) architectures for suitability in predicting neurotransmitter concentrations from labeled in vitro fast scan cyclic voltammetry (FSCV) data collected on carbon fiber electrodes. Suitability is…

Deep-Learning-based Variational Monte Carlo (DL-VMC) has recently emerged as a highly accurate approach for finding approximate solutions to the many-electron Schr\"odinger equation. Despite its favorable scaling with the number of…

Deep neural networks (DNNs) form the backbone of almost every state-of-the-art technique in the fields such as computer vision, speech processing, and text analysis. The recent advances in computational technology have made the use of DNNs…

Obtaining accurate solutions to the Schr\"odinger equation is the key challenge in computational quantum chemistry. Deep-learning-based Variational Monte Carlo (DL-VMC) has recently outperformed conventional approaches in terms of accuracy,…

Recent advances in deep learning have enabled us to address the curse of dimensionality (COD) by solving problems in higher dimensions. A subset of such approaches of addressing the COD has led us to solving high-dimensional PDEs. This has…

Solving the Schr\"{o}dinger equation for interacting many-body quantum systems faces computational challenges due to exponential scaling with system size. This complexity limits the study of important phenomena in materials science and…

Accurate numerical solutions for the Schr\"odinger equation are of utmost importance in quantum chemistry. However, the computational cost of current high-accuracy methods scales poorly with the number of interacting particles. Combining…

We discuss differences and similarities between variational Monte Carlo approaches that use conventional and artificial neural network parameterizations of the ground-state wave function for systems of fermions. We focus on a relatively…

Simulating strongly correlated fermionic systems remains a fundamental challenge in quantum physics, largely due to the sign problem in quantum Monte Carlo (QMC) methods. We present a neural network-based variational Monte Carlo (NN-VMC)…

Artificial neural networks have been successfully incorporated into variational Monte Carlo method (VMC) to study quantum many-body systems. However, there have been few systematic studies of exploring quantum many-body physics using deep…

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 play an increasingly important role in scientific…

Classical artificial neural networks have witnessed widespread successes in machine-learning applications. Here, we propose fermion neural networks (FNNs) whose physical properties, such as local density of states or conditional…