cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.15468/dl.4rtwgd
title: Occurrence Download

description: A dataset containing 6 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Rhinanthus schischkinii Vassilcz."
 ]
}

 The dataset includes 6 records from 3 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0095621-240321170329656/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.tq4jw3
title: Occurrence Download

description: A dataset containing 3 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Rosa turkestanica Regel"
 ]
}

 The dataset includes 3 records from 2 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0095622-240321170329656/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.f7744h
title: Occurrence Download

description: A dataset containing 30 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Rinorea microglossa Engl."
 ]
}

 The dataset includes 30 records from 11 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0095623-240321170329656/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.5281/zenodo.10668490
title: Dataset, splits, models, and scripts for the QM descriptors prediction

description: Dataset, splits, models, and scripts from the manuscript "When Do Quantum Mechanical Descriptors Help Graph Neural Networks Predict Chemical Properties?" are provided. The curated dataset includes 37 QM descriptors for 64,921 unique molecules across six levels of theory: wB97XD, B3LYP, M06-2X, PBE0, TPSS, and BP86. This dataset is stored in the data.tar.gz file, which also contains a file for multitask constraints applied to various atomic and bond properties. The data splits (training, validation, and test splits) for both random and scaffold-based divisions are saved as separate index files in splits.tar.gz. The trained D-MPNN models for predicting QM descriptors are saved in the models.tar.gz file. The scripts.tar.gz file contains ready-to-use scripts for training machine learning models to predict QM descriptors, as well as scripts for predicting QM descriptors using our trained models on unseen molecules and for applying radial basis function (RBF) expansion to QM atom and bond features.

Below are descriptions of the available scripts:



atom_bond_descriptors.sh: Trains atom/bond targets.

atom_bond_descriptors_predict.sh: Predicts atom/bond targets from pre-trained model.

dipole_quadrupole_moments.sh: Trains dipole and quadrupole moments.

dipole_quadrupole_moments_predict.sh: Predicts dipole and quadrupole moments from pre-trained model.

energy_gaps_IP_EA.sh: Trains energy gaps, ionization potential (IP), and electron affinity (EA).

energy_gaps_IP_EA_predict.sh: Predicts energy gaps, IP, and EA from pre-trained model.

get_constraints.py: Generates constraints file for testing dataset. This generated file needs to be provided before using our trained models to predict the atom/bond QM descriptors of your testing data.

csv2pkl.py: Converts QM atom and bond features to .pkl files using RBF expansion for use with Chemprop software.


Below is the procedure for running the ml-QM-GNN on your own dataset:



Use get_constraints.py to generate a constraint file required for predicting atom/bond QM descriptors with the trained ML models.

Execute atom_bond_descriptors_predict.sh to predict atom and bond properties. Run dipole_quadrupole_moments_predict.sh and energy_gaps_IP_EA_predict.sh to calculate molecular QM descriptors.

Utilize csv2pkl.py to convert the data from predicted atom/bond descriptors .csv file into separate atom and bond feature files (which are saved as .pkl files here).

Run Chemprop to train your models using the additional predicted features supported here.
DOI: 10.5281/zenodo.10668491
title: Dataset, splits, models, and scripts for the QM descriptors prediction

description: Dataset, splits, models, and scripts from the manuscript "When Do Quantum Mechanical Descriptors Help Graph Neural Networks Predict Chemical Properties?" are provided. The curated dataset includes 37 QM descriptors for 64,921 unique molecules across six levels of theory: wB97XD, B3LYP, M06-2X, PBE0, TPSS, and BP86. This dataset is stored in the data.tar.gz file, which also contains a file for multitask constraints applied to various atomic and bond properties. The data splits (training, validation, and test splits) for both random and scaffold-based divisions are saved as separate index files in splits.tar.gz. The trained D-MPNN models for predicting QM descriptors are saved in the models.tar.gz file. The scripts.tar.gz file contains ready-to-use scripts for training machine learning models to predict QM descriptors, as well as scripts for predicting QM descriptors using our trained models on unseen molecules and for applying radial basis function (RBF) expansion to QM atom and bond features.

Below are descriptions of the available scripts:



atom_bond_descriptors.sh: Trains atom/bond targets.

atom_bond_descriptors_predict.sh: Predicts atom/bond targets from pre-trained model.

dipole_quadrupole_moments.sh: Trains dipole and quadrupole moments.

dipole_quadrupole_moments_predict.sh: Predicts dipole and quadrupole moments from pre-trained model.

energy_gaps_IP_EA.sh: Trains energy gaps, ionization potential (IP), and electron affinity (EA).

energy_gaps_IP_EA_predict.sh: Predicts energy gaps, IP, and EA from pre-trained model.

get_constraints.py: Generates constraints file for testing dataset. This generated file needs to be provided before using our trained models to predict the atom/bond QM descriptors of your testing data.

csv2pkl.py: Converts QM atom and bond features to .pkl files using RBF expansion for use with Chemprop software.


Below is the procedure for running the ml-QM-GNN on your own dataset:



Use get_constraints.py to generate a constraint file required for predicting atom/bond QM descriptors with the trained ML models.

Execute atom_bond_descriptors_predict.sh to predict atom and bond properties. Run dipole_quadrupole_moments_predict.sh and energy_gaps_IP_EA_predict.sh to calculate molecular QM descriptors.

Utilize csv2pkl.py to convert the data from predicted atom/bond descriptors .csv file into separate atom and bond feature files (which are saved as .pkl files here).

Run Chemprop to train your models using the additional predicted features supported here.
DOI: 10.15468/dl.gfxq9q
title: Occurrence Download

description: A dataset containing 0 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Chara contraria Kütz.",
 "HasCoordinate is true",
 "Country is Iceland",
 "HasGeospatialIssue is false",
 "Year is greater than or equal to 2000",
 "CoordinateUncertaintyInMeters is less than 10000"
 ]
}

 The dataset includes 0 records from 0 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0095625-240321170329656/datasets/export for details.
DOI: 10.15468/dl.krghnk
title: Occurrence Download

description: A dataset containing 13 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Radermachera boniana Dop"
 ]
}

 The dataset includes 13 records from 6 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0095626-240321170329656/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.pycby4
title: Occurrence Download

description: A dataset containing 1 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Raphiocarpus aureus (Dunn) B.L.Burtt"
 ]
}

 The dataset includes 1 records from 1 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0095627-240321170329656/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.awfjuy
title: Occurrence Download

description: A dataset containing 26 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Rhinanthus sintenisii (Sterneck) Soó"
 ]
}

 The dataset includes 26 records from 6 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0095629-240321170329656/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.8rdwra
title: Occurrence Download

description: A dataset containing 1 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Rosa uniflora Galushko"
 ]
}

 The dataset includes 1 records from 1 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0095628-240321170329656/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.6abhfr
title: Occurrence Download

description: A dataset containing 3 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Rinorea microphylla H.Perrier"
 ]
}

 The dataset includes 3 records from 3 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0095630-240321170329656/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.mcewj7
title: Occurrence Download

description: A dataset containing 0 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Chara globularis Thuill.",
 "HasCoordinate is true",
 "Country is Iceland",
 "HasGeospatialIssue is false",
 "Year is greater than or equal to 2000",
 "CoordinateUncertaintyInMeters is less than 10000"
 ]
}

 The dataset includes 0 records from 0 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0095631-240321170329656/datasets/export for details.
DOI: 10.15468/dl.9cnwsq
title: Occurrence Download

description: A dataset containing 6 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Radermachera coriacea Merr."
 ]
}

 The dataset includes 6 records from 4 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0095632-240321170329656/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.juervm
title: Occurrence Download

description: A dataset containing 2 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Raphiocarpus axillaris D.J.Middleton"
 ]
}

 The dataset includes 2 records from 1 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0095633-240321170329656/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.p4qsfc
title: Occurrence Download

description: A dataset containing 24 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Rhinanthus songeonii Chabert"
 ]
}

 The dataset includes 24 records from 17 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0095634-240321170329656/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.6emyfg
title: Occurrence Download

description: A dataset containing 285 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Rinorea mildbraedii M.Brandt"
 ]
}

 The dataset includes 285 records from 13 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0095636-240321170329656/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.b2gfb2
title: Occurrence Download

description: A dataset containing 3 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Rosa uniflorella Buzunova"
 ]
}

 The dataset includes 3 records from 1 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0095635-240321170329656/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.cqfudr
title: Occurrence Download

description: A dataset containing 0 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Chara hispida L.",
 "HasCoordinate is true",
 "Country is Iceland",
 "HasGeospatialIssue is false",
 "Year is greater than or equal to 2000",
 "CoordinateUncertaintyInMeters is less than 10000"
 ]
}

 The dataset includes 0 records from 0 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0095637-240321170329656/datasets/export for details.
DOI: 10.15468/dl.g8x8vf
title: Occurrence Download

description: A dataset containing 89 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Raphiocarpus begoniifolius (H.Lév.) B.L.Burtt"
 ]
}

 The dataset includes 89 records from 10 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0095638-240321170329656/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.hjvqxm
title: Occurrence Download

description: A dataset containing 17 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Radermachera eberhardtii Dop"
 ]
}

 The dataset includes 17 records from 4 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0095639-240321170329656/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.zadtte
title: Occurrence Download

description: A dataset containing 51 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Rinorea molleri M.Brandt"
 ]
}

 The dataset includes 51 records from 4 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0095642-240321170329656/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.zx6eqq
title: Occurrence Download

description: A dataset containing 21 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Rhinanthus subulatus (Chabert) Soó"
 ]
}

 The dataset includes 21 records from 7 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0095640-240321170329656/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.nydpzm
title: Occurrence Download

description: A dataset containing 1 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Rosa valentinae Galushko"
 ]
}

 The dataset includes 1 records from 1 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0095641-240321170329656/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.4ufk5s
title: Occurrence Download

description: A dataset containing 0 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Chara pedunculata Kütz.",
 "HasCoordinate is true",
 "Country is Iceland",
 "HasGeospatialIssue is false",
 "Year is greater than or equal to 2000",
 "CoordinateUncertaintyInMeters is less than 10000"
 ]
}

 The dataset includes 0 records from 0 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0095643-240321170329656/datasets/export for details.
DOI: 10.15468/dl.fzhkv5
title: Occurrence Download

description: A dataset containing 39 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Raphiocarpus clemensiae (Pellegr) B.L.Burtt"
 ]
}

 The dataset includes 39 records from 9 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0095644-240321170329656/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.356byr
title: Occurrence Download

description: A dataset containing 146 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Radermachera frondosa Chun & F.C.How"
 ]
}

 The dataset includes 146 records from 17 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0095645-240321170329656/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.redrkf
title: Occurrence Download

description: A dataset containing 58462 species occurrences available in GBIF matching the query:
{
 "and" : [
 "Country is Bahamas",
 "OccurrenceStatus is Present",
 "TaxonKey is Plantae"
 ]
}

 The dataset includes 58462 records from 201 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0095624-240321170329656/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.m5dwuz
title: Occurrence Download

description: A dataset containing 6 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Rosa vassilczenkoi Tkatsch."
 ]
}

 The dataset includes 6 records from 1 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0095647-240321170329656/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.rd5aqh
title: Occurrence Download

description: A dataset containing 84 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Rinorea monticola (Tul.) Baill."
 ]
}

 The dataset includes 84 records from 10 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0095646-240321170329656/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.w4zmcb
title: Occurrence Download

description: A dataset containing 25 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Rhinanthus wagneri Degen"
 ]
}

 The dataset includes 25 records from 13 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0095648-240321170329656/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.wbrppu
title: Occurrence Download

description: A dataset containing 0 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Chara rudis Leonh.",
 "HasCoordinate is true",
 "Country is Iceland",
 "HasGeospatialIssue is false",
 "Year is greater than or equal to 2000",
 "CoordinateUncertaintyInMeters is less than 10000"
 ]
}

 The dataset includes 0 records from 0 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0095650-240321170329656/datasets/export for details.
DOI: 10.15468/dl.f8msnw
title: Occurrence Download

description: A dataset containing 35 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Raphiocarpus evrardii (Pellegr) B.L.Burtt"
 ]
}

 The dataset includes 35 records from 6 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0095651-240321170329656/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.6084/m9.figshare.25538566
title: Additional file 1 of Impacts of longitudinal water curtain cooling system on transcriptome-related immunity in ducks

description: Supplementary Material 1
DOI: 10.6084/m9.figshare.25538566.v1
title: Additional file 1 of Impacts of longitudinal water curtain cooling system on transcriptome-related immunity in ducks

description: Supplementary Material 1
DOI: 10.15468/dl.ksgqgp
title: Occurrence Download

description: A dataset containing 406 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Radermachera gigantea (Blume) Miq."
 ]
}

 The dataset includes 406 records from 33 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0095652-240321170329656/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.6084/m9.figshare.25538505
title: Additional file 1 of The protein phosphatase-2A subunit PR130 is involved in the formation of cytotoxic protein aggregates in pancreatic ductal adenocarcinoma cells

description: Supplementary Material 1.
DOI: 10.15468/dl.qakkxs
title: Occurrence Download

description: A dataset containing 4 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Rinorea multinervis M.Brandt"
 ]
}

 The dataset includes 4 records from 3 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0095654-240321170329656/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.savzv6
title: Occurrence Download

description: A dataset containing 1248 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Rosa villosa (Nyár.) Ciocarlan"
 ]
}

 The dataset includes 1248 records from 51 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0095653-240321170329656/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.tkea2w
title: Occurrence Download

description: A dataset containing 51 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Rhinanthus wettsteinii (Sterneck) Soó"
 ]
}

 The dataset includes 51 records from 8 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0095655-240321170329656/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.ty5vnk
title: Occurrence Download

description: A dataset containing 0 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Chara tomentosa L.",
 "HasCoordinate is true",
 "Country is Iceland",
 "HasGeospatialIssue is false",
 "Year is greater than or equal to 2000",
 "CoordinateUncertaintyInMeters is less than 10000"
 ]
}

 The dataset includes 0 records from 0 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0095656-240321170329656/datasets/export for details.
DOI: 10.15468/dl.3ednue
title: Occurrence Download

description: A dataset containing 21 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Raphiocarpus longipedunculatus (H.W.Li) B.L.Burtt"
 ]
}

 The dataset includes 21 records from 5 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0095657-240321170329656/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.rnmbbu
title: Occurrence Download

description: A dataset containing 186 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Radermachera glandulosa (Blume) Miq."
 ]
}

 The dataset includes 186 records from 21 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0095658-240321170329656/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.