cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5281/zenodo.17433999
title: Quantum-mechanical datasets for "Advancing Density Functional Tight-Binding method for Large Organic Molecules through Equivariant Neural Networks"

description: Here, you can access the quantum-mechanical datasets generated to train the equivariant many-body delta tight-binding potentials within the EquiDTB framework.

ABSTRACT

Semi-empirical quantum-mechanical (QM) methods have become valuable tools for studying complex (bio)molecular systems due to their balance between computational efficiency and accuracy. A key aspect of these methods is their parameterization, which not only governs the reliability of the results but also provides an opportunity to enhance their overall performance. In our previous work [J. Phys. Chem. Lett. 11, 16 (2021)], we advanced the \ADD{third-order} semi-empirical density functional tight-binding (DFTB3) method for computing multiple properties of small molecules by developing the machine learning (ML) potential NN$_{\rm rep}$ to bridge the gap between DFTB3 electronic components and those of the hybrid DFT-PBE0 functional. To overcome the limitations of NN$_{\rm rep}$, we introduce the EquiDTB framework, which leverages physics-inspired equivariant neural networks (NN) to parameterize scalable and transferable many-body $\Delta_{\rm TB}$ potentials, replacing the standard pairwise DFTB repulsive potential. This advancement extends the applicability of our ML-corrected DFTB approach to larger molecules and non-covalent systems (including only C, N, O, and H atoms), going beyond the chemical space represented in the training QM datasets. The enhanced performance of EquiDTB over the standard TB methods is demonstrated by the accurate computation of the atomic forces of S66x8 molecular dimers, as well as their interaction energies. Moreover, EquiDTB can be effectively employed to explore the potential energy surfaces of large and flexible drug-like molecules---for example, to determine the minimum energy path between isomers, analyze structural transitions during dynamical simulations, compute vibrational modes, and investigate energetic rankings. The performance for single molecules slightly decreases when the DFTB electronic energy is reduced to first-order but remains superior to standard TB methods. Our work thus demonstrates that an optimal integration of an equivariant NN with QM datasets can advance DFTB method while maintaining high efficiency, paving the way for reliable (bio)molecular simulations.

PREPRINT

https://chemrxiv.org/engage/chemrxiv/article-details/68095e1d927d1c2e667c750a

CODE and MODELS:

The  EquiDTB models and additional scripts for running the validation benchmarks in this work are available at https://github.com/lmedranos/EquiDTB.

FILES:

npz_dtb3: datatset to train the EquiDTB3 model, see README file.

extxyz_qm7x_dtb1_reftb1: datatset to train the EquiDTB1 model, using reference atomic energies computed with DFTB1.

qm7x_dtb1_reftb3: datatset to train the EquiDTB1 model, using reference atomic energies computed with DFTB3.

EquiDTB3_MD_trajs: MD trajectories of large molecules for the validation of EquiDTB3 model.
DOI: 10.15468/dl.tqhv76
title: Occurrence Download

description: A dataset containing 30 species occurrences available in GBIF matching the query:
{
 "and" : [
 "GadmGid is CHN.28_1",
 "TaxonKey is Cerastium falcatum"
 ]
}

 The dataset includes 30 records from 3 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0002094-251025141854904/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.btmc9w
title: Occurrence Download

description: A dataset containing 91 species occurrences available in GBIF matching the query:
{
 "and" : [
 "GadmGid is CHN.28_1",
 "TaxonKey is Epilobium hirsutum"
 ]
}

 The dataset includes 91 records from 5 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0002093-251025141854904/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.7mmztf
title: Occurrence Download

description: A dataset containing 3 species occurrences available in GBIF matching the query:
{
 "and" : [
 "GadmGid is CHN.28_1",
 "TaxonKey is Symphyotrichum novi-belgii"
 ]
}

 The dataset includes 3 records from 1 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0002095-251025141854904/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.gnv3jx
title: Occurrence Download

description: A dataset containing 63170 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Iris foetidissima"
 ]
}

 The dataset includes 63170 records from 860 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0002043-251025141854904/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.5281/zenodo.17453244
title: AI Based Traffic Violation Detection System
DOI: 10.5281/zenodo.17453245
title: AI Based Traffic Violation Detection System
DOI: 10.15468/dl.dukdcn
title: Occurrence Download

description: A dataset containing 91 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Glossiphonia paludosa"
 ]
}

 The dataset includes 91 records from 33 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0002097-251025141854904/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.x45bbe
title: Occurrence Download

description: A dataset containing 25139 species occurrences available in GBIF matching the query:
{
 "and" : [
 "DatasetKey is NMNH Extant Specimen Records (USNM, US)",
 "Country is Sweden"
 ]
}

 The dataset includes 25139 records from 1 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0002096-251025141854904/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.9z2nd8
title: Occurrence Download

description: A dataset containing 11881 species occurrences available in GBIF matching the query:
{
 "and" : [
 "DatasetKey is Natural History Museum (London) Collection Specimens",
 "Country is Sweden"
 ]
}

 The dataset includes 11881 records from 1 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0002098-251025141854904/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.5281/zenodo.17453233
title: Supplementary File 1 and 2: Genomic Diversification and Tailocin-Mediated Competition in Animal-Associated Xenorhabdus Bacteria

description: Raw data for genome analyses and Xenorhabdus bovienii and Xenorhabdus nematophila killing inhibition assays matrices underpinning a study on Intraspecific bacterial competition mediated by rapidly diversifying tailocin loci in animal-associated Xenorhabdus bacteria.
DOI: 10.15468/dl.wdkzap
title: Occurrence Download

description: A dataset containing 1 species occurrences available in GBIF matching the query:
{
 "and" : [
 "GadmGid is CHN.28_1",
 "TaxonKey is Oxytropis krylovii"
 ]
}

 The dataset includes 1 records from 1 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0002104-251025141854904/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.5qkdfv
title: Occurrence Download

description: A dataset containing 37 species occurrences available in GBIF matching the query:
{
 "and" : [
 "Country is Pakistan",
 "TaxonKey is Morus alba"
 ]
}

 The dataset includes 37 records from 17 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0002100-251025141854904/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.r73mu7
title: Occurrence Download

description: A dataset containing 1621 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Abies koreana"
 ]
}

 The dataset includes 1621 records from 130 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0002101-251025141854904/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.ne9aa6
title: Occurrence Download

description: A dataset containing 1 species occurrences available in GBIF matching the query:
{
 "and" : [
 "GadmGid is CHN.28_1",
 "TaxonKey is Cynanchum kaschgaricum"
 ]
}

 The dataset includes 1 records from 1 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0002105-251025141854904/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.fxvs7t
title: Occurrence Download

description: A dataset containing 18961 species occurrences available in GBIF matching the query:
{
 "and" : [
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "TaxonKey is Ageratina adenophora"
 ]
}

 The dataset includes 18961 records from 186 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0002103-251025141854904/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.5281/zenodo.15918757
title: Data for "No-Resource, No Benchmarks, No Problem? Evaluating and Improving LLMs for Code Generation in No-Resource Languages"

description: This repository contains scripts, benchmarks, datasets, models, and extra material for the submission "No-Resource, No Benchmarks, No Problem? Evaluating and Improving LLMs for Code Generation in No-Resource Languages"

For a better visualization of the source code, please check our Github repository: https://github.com/Devy99/no-resource-pl-studyA detailed README file explaining the provided materials is available at the above link and in the 'scripts' directory.
DOI: 10.5281/zenodo.15918758
title: Data for "No-Resource, No Benchmarks, No Problem? Evaluating and Improving LLMs for Code Generation in No-Resource Languages"

description: This repository contains scripts, benchmarks, datasets, models, and extra material for the submission "No-Resource, No Benchmarks, No Problem? Evaluating and Improving LLMs for Code Generation in No-Resource Languages"

For a better visualization of the source code, please check our Github repository: https://github.com/Devy99/no-resource-pl-studyA detailed README file explaining the provided materials is available at the above link and in the 'scripts' directory.
DOI: 10.15468/dl.b3b58j
title: Occurrence Download

description: A dataset containing 45 species occurrences available in GBIF matching the query:
{
 "and" : [
 "GadmGid is CHN.28_1",
 "TaxonKey is Veronica oxycarpa"
 ]
}

 The dataset includes 45 records from 3 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0002106-251025141854904/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.5281/zenodo.17164356
title: Cross-Cultural Multigroup‑SEM Misspecification Monte Carlo Repository (149 Conditions)
title: Cross‑Cultural Designs with Path‑Level Outputs (N = 1,000; R = 10000)

description: This repository contains the complete data outputs from a large-scale Monte Carlo simulation study evaluating path-level robustness in multigroup structural equation models (MG-SEM). The dataset supports the manuscript “Path‑Level Diagnostics for Multigroup SEM: A Tutorial and Monte Carlo Evaluation with FWER‑Aware Inference”.

A total of 149 unique simulation conditions were generated, systematically crossing different structural parameter values, factor loading strengths, residual variances, and cultural group configurations. Each condition follows a fixed design of N = 1,000 and R = 10,000 replications; a representative subset of R = 200 replications per condition is preserved in cleaned .csv format to facilitate downstream analyses, diagnostic procedures, and figure/table generation.

The simulated data include both observed covariates (academic year, GPA, gender) and psychological constructs measured through latent variables: Passive AI Habits (PAH), Attribution Styles (AS), Amotivation (AMO), Cultural Norm Sensitivity (CNS), Help-Seeking Avoidance (HSA), and Help-Seeking Readiness (HSR). Interaction terms (e.g., PAH × AS) and grouping variables indicate cultural origin (West vs. Asia), with allocation scenarios reflecting both 50/50 and 70/30 group splits. All latent constructs follow reflective measurement models with realistic item structures and residual variances.

This dataset supports cross-study comparisons under both correctly specified and misspecified models (e.g., reverse, mirror, omit, proxy-pattern), enabling benchmarking of parameter bias, confidence interval (CI) coverage, model selection indices (AIC/BIC), and Type I/II error rates—particularly in culturally moderated structural pathways.

Note. Questionnaires and condition descriptions are hosted on OSF: https://doi.org/10.17605/OSF.IO/F6ACW.

Citation notice: This dataset supports a manuscript currently under review. For citation purposes, please reference the forthcoming article once published. Pre-publication inquiries may be directed to the corresponding author.
description: Keywords: Monte Carlo Simulation, SEM, Misspecification, Passive AI Habits (PAH), Attribution Styles (AS), Amotivation (AMO), Cultural Norm Sensitivity (CNS), Help-Seeking Avoidance (HSA), Help-Seeking Readiness (HSR). N1000, R10000, 149 conditions.
DOI: 10.5281/zenodo.17164355
title: Cross-Cultural Multigroup‑SEM Misspecification Monte Carlo Repository (149 Conditions)
title: Cross‑Cultural Designs with Path‑Level Outputs (N = 1,000; R = 10000)

description: This repository (version v2) contains the complete data outputs from a large-scale Monte Carlo simulation study evaluating path-level robustness in multigroup structural equation models (MG-SEM). The dataset supports the manuscript “Path‑Level Diagnostics for Multigroup SEM: A Tutorial and Monte Carlo Evaluation with FWER‑Aware Inference”.

A total of 149 unique simulation conditions were generated, systematically crossing different structural parameter values, factor loading strengths, residual variances, and cultural group configurations. Each condition follows a fixed design of N = 1,000 and R = 10,000 replications; a representative subset of R = 200 replications per condition is preserved in cleaned .csv format to facilitate downstream analyses, diagnostic procedures, and figure/table generation.

The simulated data include both observed covariates (academic year, GPA, gender) and psychological constructs measured through latent variables: Passive AI Habits (PAH), Attribution Styles (AS), Amotivation (AMO), Cultural Norm Sensitivity (CNS), Help-Seeking Avoidance (HSA), and Help-Seeking Readiness (HSR). Interaction terms (e.g., PAH × AS) and grouping variables indicate cultural origin (West vs. Asia), with allocation scenarios reflecting both 50/50 and 70/30 group splits. All latent constructs follow reflective measurement models with realistic item structures and residual variances.

This dataset supports cross-study comparisons under both correctly specified and misspecified models (e.g., reverse, mirror, omit, proxy-pattern), enabling benchmarking of parameter bias, confidence interval (CI) coverage, model selection indices (AIC/BIC), and Type I/II error rates—particularly in culturally moderated structural pathways.

For convenience, this repository includes a sample data package (PathC_Baseline_Ctrl10_R10000_Example.zip) that demonstrates the folder structure, file contents, and naming conventions used across all 149 conditions.

New in v2: This version includes condition-level folder structure for transparency, and a representative example of full output files for a single simulation condition.

Citation notice: This dataset supports a manuscript currently under review. For citation purposes, please reference the forthcoming article once published. Pre-publication inquiries may be directed to the corresponding author.
description: Keywords: Monte Carlo Simulation, SEM, Misspecification, Passive AI Habits (PAH), Attribution Styles (AS), Amotivation (AMO), Cultural Norm Sensitivity (CNS), Help-Seeking Avoidance (HSA), Help-Seeking Readiness (HSR). N1000, R10000, 149 conditions.
DOI: 10.15468/dl.encw8p
title: Occurrence Download

description: A dataset containing 24 species occurrences available in GBIF matching the query:
{
 "and" : [
 "GadmGid is CHN.28_1",
 "TaxonKey is Rosa oxyacantha"
 ]
}

 The dataset includes 24 records from 2 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0002110-251025141854904/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.5281/zenodo.17376116
title: PolyA tail segmentation improves the stability of the template DNA and increases the translatability of in vitro transcribed mRNA.
title: Raw nanopore data from direct RNA sequencig of mRNA reporters

description: This dataset contains fast5 files with the raw nanopore data from direct RNA sequencing of mRNA reporters containing heteronucleotides inside their poly(A) tails.

PolyA tail regulates mRNA localization, stability, and translation. PolyA length affects the durability and translational activity of both endogenous and exogenously delivered mRNAs. However, long polyA stretches are lost during amplification in bacterial plasmids, impairing the production of in vitro transcribed (IVT) mRNA with long polyAs. PolyA tail segmentation with heteronucleotide spacers has recently emerged as a solution. Here, we developed segmented polyA patterns that stabilize the sequence during DNA amplification and enhance mRNA translation. We designed 15 novel genetically modified polyA variants, differing in the length, placement, and frequency of spacers, and the overall length (from ~120 to ~200 nucleotides). We evaluated their stability in DNA plasmids and homogeneity, translational activity, and durability in cell culture of the resulting mRNAs, comparing them to A90 tail and other known solutions, including those from existing mRNA vaccines. Selected sequences were validated in vivo. Surprisingly, we found that even quite frequent heteronucleotide insertions produce functional polyA tails.
DOI: 10.5281/zenodo.17376117
title: PolyA tail segmentation improves the stability of the template DNA and increases the translatability of in vitro transcribed mRNA.
title: Raw nanopore data from direct RNA sequencig of mRNA reporters

description: This dataset contains fast5 files with the raw nanopore data from direct RNA sequencing of mRNA reporters containing heteronucleotides inside their poly(A) tails.

PolyA tail regulates mRNA localization, stability, and translation. PolyA length affects the durability and translational activity of both endogenous and exogenously delivered mRNAs. However, long polyA stretches are lost during amplification in bacterial plasmids, impairing the production of in vitro transcribed (IVT) mRNA with long polyAs. PolyA tail segmentation with heteronucleotide spacers has recently emerged as a solution. Here, we developed segmented polyA patterns that stabilize the sequence during DNA amplification and enhance mRNA translation. We designed 15 novel genetically modified polyA variants, differing in the length, placement, and frequency of spacers, and the overall length (from ~120 to ~200 nucleotides). We evaluated their stability in DNA plasmids and homogeneity, translational activity, and durability in cell culture of the resulting mRNAs, comparing them to A90 tail and other known solutions, including those from existing mRNA vaccines. Selected sequences were validated in vivo. Surprisingly, we found that even quite frequent heteronucleotide insertions produce functional polyA tails.
DOI: 10.15468/dl.4bp9z9
title: Occurrence Download

description: A dataset containing 82664 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is one of (Rallus elegans)"
 ]
}

 The dataset includes 82664 records from 116 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0002074-251025141854904/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.25549/webster-c100-80534
title: LAPD fleet vehicle Information, 1992-07

description: Los Angeles Police Department fleet inventory including a list of cars and deployment surveys, 1992 July. PART OF SERIES: The series contains records related to the Webster Commission's Discovery Request, which aimed to delve into the internal activities and operations of the Los Angeles Police Department in the months before and during the Rodney King riots. Materials within this series generally fall into one of four categories of records requested by the Commission: activities reports; meeting agendas and minutes; itineraries of Department-led training sessions; and roll call deployment period reports from these sessions. PART OF SUBSERIES: Statistics and figures related to the internal operations of the LAPD prior to and during the riots. Included is a list of gun dealers; crime and gang statistics; charts, tables, and spreadsheets related to personnel and budgetary matters; correspondence within and between departments; reports and analyses produced by the Department; and a memorandum of understanding between city management and LAPD officers.
DOI: 10.25549/webster-c100-75939
title: Watch commander's daily report, 1991-11-17/1991-11-30

description: Collection of watch commander's daily reports, 1991 November 17 - 30. PART OF SERIES: Included in the series are internal documents produced by the LAPD, which aided the Webster Commission in its assessment of the Department's operations. Materials include copies of the Watch Commander's Daily Reports between October, 1991 and May, 1992; critiques and after-action reports on the riots issued by each LAPD bureau; and correspondence regarding personnel and budget matters, crime statistics, and several Department-initiated programs. Also included are several documents, including schedules, press releases, and memoranda, that were issued by the office of Los Angeles Mayor Tom Bradley regarding the verdicts in the Rodney King case. PART OF SUBSERIES: Copies of the Watch Commander's reports maintained between November 17, 1991 and May 30, 1992.
DOI: 10.25549/webster-c100-84726
title: Central Traffic Division, training, 1991-1992

description: Los Angeles Police Department's Central Traffic Division, training day schedules and course outlines, 1991-1992. PART OF SERIES: The series contains records related to the Webster Commission's Discovery Request, which aimed to delve into the internal activities and operations of the Los Angeles Police Department in the months before and during the Rodney King riots. Materials within this series generally fall into one of four categories of records requested by the Commission: activities reports; meeting agendas and minutes; itineraries of Department-led training sessions; and roll call deployment period reports from these sessions. PART OF SUBSERIES: Records pertaining to the acitivities of each administrative division of the LAPD Office of Operations's Headquarters Bureau between March 1991 and June 1992. Included are activities reprots, agendas, and minutes from staff meetings and supervisor meetings, and roll call deploymenbt worksheets for training sessions led by the Bureau.