相关论文: Kernel based quantum machine learning at record ra…

Machine learning of kinetic energy functionals (KEF), in particular kinetic energy density (KED) functionals, has recently attracted attention as a promising way to construct KEFs for orbital-free density functional theory (OF-DFT). Neural…

First principles based exploration of chemical space deepens our understanding of chemistry, and might help with the design of new materials or experiments. Due to the computational cost of quantum chemistry methods and the immens number of…

The kernel mean embedding of probability distributions is commonly used in machine learning as an injective mapping from distributions to functions in an infinite dimensional Hilbert space. It allows us, for example, to define a distance…

We implement an all-optical setup demonstrating kernel-based quantum machine learning for two-dimensional classification problems. In this hybrid approach, kernel evaluations are outsourced to projective measurements on suitably designed…

Quantum kernel methods are a promising branch of quantum machine learning, yet their effectiveness on diverse, high-dimensional, real-world data remains unverified. Current research has largely been limited to low-dimensional or synthetic…

The development of machine learning (ML) methods has made quantum chemistry (QC) calculations more accessible by reducing the compute cost incurred in conventional QC methods. This has since been translated into the overhead cost of…

We introduce an electronic structure based representation for quantum machine learning (QML) of electronic properties throughout chemical compound space. The representation is constructed using computationally inexpensive ab initio…

In recent years, with the development of quantum machine learning, quantum neural networks (QNNs) have gained increasing attention in the field of natural language processing (NLP) and have achieved a series of promising results. However,…

Machine Learning (ML) is accelerating the progress of materials prediction and classification, with particular success in CGNN designs. While classical ML methods remain accessible, advanced deep networks are still challenging to build and…

Using conservation of energy - a fundamental property of closed classical and quantum mechanical systems - we develop an efficient gradient-domain machine learning (GDML) approach to construct accurate molecular force fields using a…

The generalization accuracy of machine learning models of potential energy surfaces (PES) and force fields (FF) for large polyatomic molecules can be generally improved either by increasing the number of training points or by improving the…

For many machine learning applications in science, data acquisition, not training, is the bottleneck even when avoiding experiments and relying on computation and simulation. Correspondingly, and in order to reduce cost and carbon…

Machine learning (ML) can be used to construct surrogate models for the fast prediction of a property of interest. ML can thus be applied to chemical projects, where the usual experimentation or calculation techniques can take hours or days…

Recently, machine learning (ML) has been used to address the computational cost that has been limiting ab initio molecular dynamics (AIMD). Here, we present GNNFF, a graph neural network framework to directly predict atomic forces from…

Kernel methods play an important role in machine learning applications due to their conceptual simplicity and superior performance on numerous machine learning tasks. Expressivity of a machine learning model, referring to the ability of the…

Machine-learning force fields (MLFF) should be accurate, computationally and data efficient, and applicable to molecules, materials, and interfaces thereof. Currently, MLFFs often introduce tradeoffs that restrict their practical…

Within the past few years, we have witnessed the rising of quantum machine learning (QML) models which infer electronic properties of molecules and materials, rather than solving approximations to the electronic Schrodinger equation. The…

Non-negative Matrix Factorization(NMF) algorithm can only be used to find low rank approximation of original non-negative data while Concept Factorization(CF) algorithm extends matrix factorization to single non-linear kernel space,…

We address the degree to which machine learning can be used to accurately and transferably predict post-Hartree-Fock correlation energies. Refined strategies for feature design and selection are presented, and the molecular-orbital-based…

We introduce the FCHL19 representation for atomic environments in molecules or condensed-phase systems. Machine learning models based on FCHL19 are able to yield predictions of atomic forces and energies of query compounds with chemical…