相关论文: ScaleLat: A chemical structure matching algorithm …

High-entropy alloys (HEAs) have attracted growing attention for their exceptional mechanical and thermal properties arising from complex atomic configurations. In this paper, we propose crystal fractional graph neural network for predicting…

The idea of using fragment embedding to circumvent the high computational scaling of accurate electronic structure methods while retaining high accuracy has been a long-standing goal for quantum chemists. Traditional fragment embedding…

Graph mining analyzes real-world graphs to find core substructures (connected subgraphs) in applications modeled as graphs. Substructure discovery is a process that involves identifying meaningful patterns, structures, or components within…

We introduce NuLattice, a Python software package for ab initio computations of atomic nuclei on lattices. The computational tools consist of Hartree Fock, the coupled cluster method, the in-medium similarity renormalization group, and full…

Pathologists routinely alternate between different magnifications when examining Whole-Slide Images, allowing them to evaluate both broad tissue morphology and intricate cellular details to form comprehensive diagnoses. However, existing…

In big-data analytics, using tensor decomposition to extract patterns from large, sparse multivariate data is a popular technique. Many challenges exist for designing parallel, high performance tensor decomposition algorithms due to…

For almost a century, since Bernal\'s attempts at a molecular theory of liquid structure(Bernal [1]), correlation functions have been the bridge to compare theoretical calculations with experimental measurements in the study of disordered…

We present a novel scattering emulator utilizing the complex scaling method to enhance nuclear reaction analysis. This approach leverages a single set of reduced bases, allowing for efficient and simultaneous emulation across multiple…

The applications of machine learning techniques to chemistry and materials science become more numerous by the day. The main challenge is to devise representations of atomic systems that are at the same time complete and concise, so as to…

Identifying the chemical structure from a graphical representation, or image, of a molecule is a challenging pattern recognition task that would greatly benefit drug development. Yet, existing methods for chemical structure recognition do…

An atomic-scale model for silicate solutions is introduced for investigation of the nucleation process during zeolite synthesis in the absence of a structure directing agent. Monte Carlo schemes are developed to determine the equilibrium…

Accurate modelling of electrostatic interactions and charge transfer is fundamental to computational chemistry, yet most machine learning interatomic potentials (MLIPs) rely on local atomic descriptors that cannot capture long-range…

Design of next generation computer systems should be supported by simulation infrastructure that must achieve a few contradictory goals such as fast execution time, high accuracy, and enough flexibility to allow comparison between large…

With the increasing interest in robotic synthesis in the context of organic chemistry, the automated extraction of chemical procedures from literature is critical. However, this task remains challenging due to the inherent ambiguity of…

Computation of biological processes creates great promise for everyday life and great challenges for physical scientists. Simulations of molecular dynamics appeal to biologists as a natural extension of structural biology. Once biologists…

Graph-SLAM is a well-established algorithm for constructing a topological map of the environment while simultaneously attempting the localisation of the robot. It relies on scan matching algorithms to align noisy observations along robot's…

We derive a formula for optimal hard thresholding of the singular value decomposition in the presence of correlated additive noise; although it nominally involves unobservables, we show how to apply it even where the noise covariance…

One endeavour of modern physical chemistry is to use bottom-up approaches to design materials and drugs with desired properties. Here we introduce an atomistic structure learning algorithm (ASLA) that utilizes a convolutional neural network…

Electronic structure methods for accurate calculation of molecular properties have a high cost that grows steeply with the problem size, therefore, it is helpful to have the underlying atomic basis functions that are less in number but of…

We consider the thermodynamics of a uniformly charged polyelectrolyte with harmonic bonds. For such a system there is at high temperatures an approximate scaling of global properties like the end-to-end distance and the interaction energy…