相关论文: ChemKED: a human- and machine-readable data standa…

Checkmate is a framework that allows the user to conveniently test simulated BSM physics events against current LHC data in order to derive exclusion limits. For this purpose, the data runs through a detector simulation and is then…

Temperature plays a pivotal role in moderating label softness in the realm of knowledge distillation (KD). Traditional approaches often employ a static temperature throughout the KD process, which fails to address the nuanced complexities…

YAMLE: Yet Another Machine Learning Environment is an open-source framework that facilitates rapid prototyping and experimentation with machine learning (ML) models and methods. The key motivation is to reduce repetitive work when…

Motivation: The development of novel compounds targeting proteins of interest is one of the most important tasks in the pharmaceutical industry. Deep generative models have been applied to targeted molecular design and have shown promising…

While automated experiments and high-throughput methods are becoming more mainstream in the age of data, empowering individual researchers to capture, collate, and contextualize their data faster and more reproducibly still remains a…

This research project investigated the correlation between a 10 Hz time series of thermocouple temperatures and turbulent kinetic energy (TKE) computed from wind speeds collected from a small experimental prescribed burn at the Silas Little…

Many modern cheminformatics workflows derive datasets from ChEMBL, but few of these datasets are published with accompanying code for their generation. Consequently, their methodologies (e.g., selection, filtering, aggregation) are opaque,…

Ensuring reliable data collection in large-scale particle physics experiments demands Data Quality Monitoring (DQM) procedures to detect possible detector malfunctions and preserve data integrity. Traditionally, this resource-intensive task…

In modern data-driven science, reproducibility and reusability are key challenges. Scientists are well skilled in the process from data to publication. Although some publication channels require source code and data to be made accessible,…

We introduce DeePKS-kit, an open-source software package for developing machine learning based energy and density functional models. DeePKS-kit is interfaced with PyTorch, an open-source machine learning library, and PySCF, an ab initio…

DeePMD-kit is a powerful open-source software package that facilitates molecular dynamics simulations using machine learning potentials (MLP) known as Deep Potential (DP) models. This package, which was released in 2017, has been widely…

Standard enthalpies of formation are used for assessing the efficiency and safety of chemical processes in the chemical industry. However, the number of compounds for which the enthalpies of formation are available is many orders of…

Clinical Quality Language (CQL) has emerged as a standard for rule representation in Clinical Decision Support (CDS) and Electronic Clinical Quality Measurement (eCQM) in healthcare. While open-source reference implementations and a few…

Analysis of emission lines in gaseous nebulae yields direct measures of physical conditions and chemical abundances and is the cornerstone of nebular astrophysics. Although the physical problem is conceptually simple, its practical…

The advent of simulation engines has revolutionized learning and operational efficiency for robots, offering cost-effective and swift pipelines. However, the lack of a universal simulation platform tailored for chemical scenarios impedes…

Over the last few years, with the growth of time-series collecting and storing, there has been a great demand for tools and software for temporal data engineering and modeling. This paper presents a generic workflow for time series data…

Performing massive data mining experiments with multiple datasets and methods is a common task faced by most bioinformatics and computational biology laboratories. WEKA is a machine learning package designed to facilitate this task by…

Research has shown that climate change creates warmer temperatures and drier conditions, leading to longer wildfire seasons and increased wildfire risks in the United States. These factors have in turn led to increases in the frequency,…

Kaemika is an app available on the four major app stores. It provides deterministic and stochastic simulation, supporting natural chemical notation enhanced with recursive and conditional generation of chemical reaction networks. It has a…

Accurate identification of chemical species and reaction pathways from molecular dynamics (MD) trajectories is a prerequisite for deriving predictive chemical-kinetic models and for mechanistic discovery in reactive systems. However,…