Related papers: The PSML format and library for norm-conserving ps…
When selecting data to build machine learning models in practical applications, factors such as availability, acquisition cost, and discriminatory power are crucial considerations. Different data modalities often capture unique aspects of…
We describe a binding schema markup language (BSML) for describing data interchange between scientific codes. Such a facility is an important constituent of scientific problem solving environments (PSEs). BSML is designed to integrate with…
We present PrismSSL, a Python library that unifies state-of-the-art self-supervised learning (SSL) methods across audio, vision, graphs, and cross-modal settings in a single, modular codebase. The goal of the demo is to show how researchers…
Non-volatile main memory (NVMM) allows programmers to build complex, persistent, pointer-based data structures that can offer substantial performance gains over conventional approaches to managing persistent state. This programming model…
Fully-nonlocal two-projector norm-conserving pseudopotentials are shown to be compatible with a systematic approach to the optimization of convergence with the size of the plane-wave basis. A new formulation of the optimization is…
Physically Guided Neural Networks with Internal Variables are SciML tools that use only observable data for training and and have the capacity to unravel internal state relations. They incorporate physical knowledge both by prescribing the…
Despite the enormous success and popularity of density-functional theory, systematic verification and validation studies are still limited in number and scope. Here, we propose a protocol to test publicly available pseudopotential…
The newly developed machine learning (ML) empirical pseudopotential (EP) method overcomes the poor transferability of the traditional EP method with the help of ML techniques while preserving its formal simplicity and computational…
Information and data exchange is an important aspect of scientific progress. In computational materials science, a prerequisite for smooth data exchange is standardization, which means using agreed conventions for, e.g., units, zero base…
Polysomnography (PSG) data is recorded and stored in various formats depending on the recording software. Although the PSG data can usually be exported to open formats, such as the European Data Format (EDF), they are limited in data types,…
OpenCL is a standard for parallel programming of heterogeneous systems. The benefits of a common programming standard are clear; multiple vendors can provide support for application descriptions written according to the standard, thus…
We show that efficient norm-conserving pseudopotentials for electronic structure calculations can be obtained from a polynomial Ansatz for the potential. Our pseudopotential is a polynomial of degree ten in the radial variable and fulfills…
Persistent Memory (PM) makes possible recoverable applications that can preserve application progress across system reboots and power failures. Actual recoverability requires careful ordering of cacheline flushes, currently done in two…
Recent advancements in large multimodal models (LMMs) have leveraged extensive multimodal datasets to enhance capabilities in complex knowledge-driven tasks. However, persistent challenges in perceptual and reasoning errors limit their…
Weakly supervised text-based person retrieval seeks to retrieve images of a target person using textual descriptions, without relying on identity annotations and is more challenging and practical. The primary challenge is the intra-class…
The ensemble average of physical properties of molecules is closely related to the distribution of molecular conformations, and sampling such distributions is a fundamental challenge in physics and chemistry. Traditional methods like…
Neural network interatomic potentials (NNPs) have recently proven to be powerful tools to accurately model complex molecular systems while bypassing the high numerical cost of ab-initio molecular dynamics simulations. In recent years,…
Scientific research relies on well-structured, standardized data; however, much of it is stored in formats such as free-text lab notebooks, non-standardized spreadsheets, or data repositories. This lack of structure challenges…
Code retrieval aims to find relevant code snippets matching natural language queries within massive codebases, playing a vital role in software development. Recent advances leverage PLMs to bridge the semantic gap between natural language…
The package fhi98PP allows one to generate norm-conserving pseudopotentials adapted to density-functional theory total-energy calculations for a multitude of elements throughout the periodic table, including first-row and transition metal…