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Solvent-dependent conductance decay constants in single cluster junctions
Single-molecule conductance measurements have focused primarily on organic molecular systems. Here, we carry out scanning tunneling microscope-based break-junction measurements on a series of metal chalcogenide Co 6 Se 8 clusters capped with conducting ligands of varying lengths. We compare these measurements with thos...
solvent-dependent_conductance_decay_constants_in_single_cluster_junctions
2,400
99
24.242424
Introduction<!>Results and discussion<!>Conclusions
<p>Controlling charge transport through molecular junctions is critical to the realization of nanoscale electronic devices. 1,2 While numerous organic molecules have been studied as connecting wires for single-molecule junction studies, [3][4][5][6][7][8][9][10] very little is known about the effect of metal complexes ...
Royal Society of Chemistry (RSC)
Characterization of Frequency-chirped Dynamic Nuclear Polarization in Rotating Solids
Continuous wave (CW) dynamic nuclear polarization (DNP) is used with magic angle spinning (MAS) to enhance the typically poor sensitivity of nuclear magnetic resonance (NMR) by orders of magnitude. In a recent publication we show that further enhancement is obtained by using a frequency-agile gyrotron to chirp incident...
characterization_of_frequency-chirped_dynamic_nuclear_polarization_in_rotating_solids
2,758
208
13.259615
Introduction<!>NMR Experiments<!>7<!>Sample Preparation<!>Results and Discussion<!>Frequency-chirped DNP on a Model System<!>Frequency-chirped DNP in Intact Jurkat Cells<!>Power Dependence of CW and Frequency-chirped DNP<!>Characterization of Frequency-chirped DNP<!>Conclusion
<p>Dynamic nuclear polarization (DNP) is commonly used to improve the inherent insensitivity of nuclear magnetic resonance (NMR) spectroscopy [1][2][3][4][5][6][7][8][9][10][11][12][13]. Typically, only continuous wave (CW) microwave methods have been employed with magic angle spinning (MAS) DNP. The solid effect and t...
ChemRxiv
Engineering forward genetics into cultured cancer cells for chemical target identification
Summary Target identification for biologically active small molecules remains a major barrier for drug discovery. Cancer cells exhibiting defective DNA mismatch repair (dMMR) have been used as a forward genetics system to uncover compound targets. However, this approach has been limited by the dearth of cancer cell lin...
engineering_forward_genetics_into_cultured_cancer_cells_for_chemical_target_identification
3,370
120
28.083333
Introduction<!>MSH2 deletion in cancer cell lines induces MSI and hypermutation<!>Engineered dMMR enables forward genetic screening in mammalian cancer cells<!>Discussion<!>LEAD CONTACT AND MATERIALS AVAILABILITY<!>EXPERIMENTAL MODEL AND SUBJECT DETAILS<!>sgRNAs, surveyor, CRISPR KO of MSH2, MLH1.<!>Western-blotting<!>...
<p>The identification of therapeutic targets in cancer can be divided into two complementary approaches. Target-based approaches use tumor sequencing or laboratory-based genetic studies to identify cancer driver genes followed by screening for small molecules that impair the protein products of cancer driver genes. Phe...
PubMed Author Manuscript
Efficient oxidation of oleanolic acid derivatives using magnesium bis(monoperoxyphthalate) hexahydrate (MMPP): A convenient 2-step procedure towards 12-oxo-28-carboxylic acid derivatives
A new, straightforward and high yielding procedure to convert oleanolic acid derivatives into the corresponding δ-hydroxy-γ-lactones, by using the convenient oxidizing agent magnesium bis(monoperoxyphthalate) hexahydrate (MMPP) in refluxing acetonitrile, is reported. In addition, a two-step procedure for the preparatio...
efficient_oxidation_of_oleanolic_acid_derivatives_using_magnesium_bis(monoperoxyphthalate)_hexahydra
1,408
73
19.287671
Findings<!><!>Findings<!><!>Findings<!><!>Findings<!><!>Findings<!>Supporting Information<!>
<p>The molecular diversity that arises from research into natural products represents a valuable tool for driving drug discovery and development [1–2]. In this context, pentacyclic triterpenoids are currently regarded as important scaffolds for new drug development [3]. The chemistry of oleanane-type triterpenoids has ...
PubMed Open Access
Spectral, thermal, antimicrobial studies for silver(I) complexes of pyrazolone derivatives
BackgroundSynthesize new complexes of Ag(I) to enhance efficacy or stability and also, pharmacological activities on the operation of pyrazolone's biological properties.ResultsEfficient and high yielding pathways starting from the versatile and readily available 3-methyl-1-phenyl-5-pyrazolone by Knoevenagel condensatio...
spectral,_thermal,_antimicrobial_studies_for_silver(i)_complexes_of_pyrazolone_derivatives
1,891
138
13.702899
Introduction<!><!>Infrared spectra<!><!>Thermal studies<!><!>Antimicrobial studies<!><!>Conclusion<!>Chemistry<!>Common 3-methyl-1-phenyl-5-pyrazolone synthesis technique (1)<!>Specific method for preparing derivatives of 4-arylidene-3-methyl-1-phenyl-5-pyrazolone (2a-c)<!>4-(4-dimethylamino benzylidene)-3-methyl-1-phe...
<p>Pyrazolone chemistry began in 1883 when Ludwig Knorr first reacted to phenyl hydrazine with aceto-acetate ester. As pyrazolones were discovered as binding components for azo dyes in the late 1800s, they rapidly increased in importance. Today, pyrazolon is still an significant trade precursor to dyes and pharmaceutic...
PubMed Open Access
Evaluation of an Artificial Neural Network Retention Index Model for Chemical Structure Identification in Nontargeted Metabolomics
Liquid chromatography coupled with electrospray ionization tandem mass spectrometry (LC-ESI-MS/MS) is a major analytical technique used for nontargeted identification of metabolites in biological fluids. Typically, in LC-ESI-MS/MS based database assisted structure elucidation pipelines, the exact mass of an unknown com...
evaluation_of_an_artificial_neural_network_retention_index_model_for_chemical_structure_identificati
5,610
376
14.920213
<!>Reagents and Chemicals.<!>Sample Preparation.<!>UPLC-ESI-MS/MS.<!>Retention Index Measurements.<!>Compound Set Diversity.<!>Data Analysis.<!>Candidate Structures.<!>Preprocessing of Candidates.<!>In Silico RI Prediction and Filtering.<!>In Silico Predictive Fragmenters.<!>Reduction in Candidate Set Sizes Upon RI Fil...
<p>The composition and concentrations of small molecule metabolites (20–1000 Da) in living organisms frequently change over time and represent the biochemical phenotype of an individual. These changes can be due to multiple factors including diet, time of day, environmental exposures, disease, drug exposures, genetic m...
PubMed Author Manuscript
Direct Quantification of Cannabinoids and Cannabinoid Glucuronides in Whole Blood by Liquid Chromatography Tandem Mass Spectrometry
The first method for quantifying cannabinoids and cannabinoid glucuronides in whole blood by liquid chromatography-tandem mass spectrometry (LC-MS/MS) was developed and validated. Solid-phase extraction followed protein precipitation with acetonitrile. HPLC separation was achieved in 16 min via gradient elution. Electr...
direct_quantification_of_cannabinoids_and_cannabinoid_glucuronides_in_whole_blood_by_liquid_chromato
4,081
169
24.147929
Introduction<!>Clinical Samples<!>Instrumentation<!>Reagents<!>Preparation of Standard Solutions<!>Sample Preparation<!>Solid Phase Extraction<!>Liquid Chromatography<!>Mass Spectrometry<!>Data Analysis<!>Validation<!>Results and Discussion<!>Calibration and Validation<!>Application of Method<!>Conclusions
<p>Cannabis use substantially impacts public safety, as many individuals drive or operate complex equipment soon after self-administration. The National Highway Traffic Safety Administration (NHTSA) reported that in 2007, 8.6% of nighttime drivers tested positive for cannabinoids in blood and/or oral fluid, a rate almo...
PubMed Author Manuscript
A relatively low level of ribosome depurination by mutant forms of ricin toxin A chain can trigger protein synthesis inhibition, cell signaling and apoptosis in mammalian cells
The A chain of the plant toxin ricin (RTA) is an N-glycosidase that inhibits protein synthesis by removing a specific adenine from the 28S rRNA. RTA also induces ribotoxic stress, which activates stress-induced cell signaling cascades and apoptosis. However, the mechanistic relationship between depurination, protein sy...
a_relatively_low_level_of_ribosome_depurination_by_mutant_forms_of_ricin_toxin_a_chain_can_trigger_p
4,477
232
19.297414
1. Introduction<!>2.1. Reagents<!>2.2 Mutant RTA plasmid construction<!>2.3. Cell culture<!>2.4. Transfection<!>2.5. Western immunoblotting<!>2.6. rRNA depurination assays<!>2.7. Protein synthesis inhibition assay<!>2.8. Caspase 3/7 assay<!>2.9. Nucleosome accumulation assay<!>2.10. Statistical analysis<!>3.1. The nati...
<p>The plant toxin ricin is produced by the castor bean plant Ricinus communis and belongs to a family of ribosome-inactivating proteins (RIPs). Its severe toxicity and wide availability has led to its use as an agent of bioterrorism (Rainey and Young, 2004, Audi et al., 2005). In addition, ricin has been investigated ...
PubMed Author Manuscript
"Synthesis, Structural Characterization, and Antibacterial Activity of Novel Erbium(III) Complex Con(...TRUNCATED)
"The novel 3D edta-linked heterometallic complex [Sb2Er(edta)2(H2O)4]NO3·4H2O (H4edta = ethylenedia(...TRUNCATED)
"synthesis,_structural_characterization,_and_antibacterial_activity_of_novel_erbium(iii)_complex_con(...TRUNCATED)
2,533
208
12.177885
"1. Introduction<!>2.1. Materials and Physical Measurements<!>2.2. Synthesis of [Sb2Er(edta)2(H2O)4](...TRUNCATED)
"<p>Much attention is currently focused on the rational design and controlled synthesis of metal-org(...TRUNCATED)
PubMed Open Access
"Physico-chemical properties and catalytic activity of the sol-gel prepared Ce-ion doped LaMnO3 pero(...TRUNCATED)
"Ce-doped LaMno 3 perovskite ceramics (La 1−x Ce x Mno 3 ) were synthesized by sol-gel based copre(...TRUNCATED)
"physico-chemical_properties_and_catalytic_activity_of_the_sol-gel_prepared_ce-ion_doped_lamno3_pero(...TRUNCATED)
5,446
213
25.568075
"<!>Catalyst characterization.<!>Specific activity<!>Results and Discussion<!>Redox properties (tpR/(...TRUNCATED)
"<p>Presently, perovskite-based materials are gaining immense popularity in the field of material sc(...TRUNCATED)
Scientific Reports - Nature
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Dataset Card for ChemSum

ChemSum Description

ChemSum Summary

We introduce a dataset with a pure chemistry focus by compiling a list of chemistry academic journals with Open-Access articles. For each journal, we downloaded full-text article PDFs from the Open-Access portion of the journal using available APIs, or scraping this content using Selenium Chrome WebDriver. Each PDF was processed with Grobid via a locally installed client to extract free-text paragraphs with sections.

The table below shows the journals from which Open Access articles were sourced, as well as the number of papers processed.

For all journals, we filtered for papers with the provided topic of Chemistry when papers from other disciplines were also available (e.g. PubMed).

Source # of Articles
Beilstein 1,829
Chem Cell 546
ChemRxiv 12,231
Chemistry Open 398
Nature Communications Chemistry 572
PubMed Author Manuscript 57,680
PubMed Open Access 29,540
Royal Society of Chemistry (RSC) 9,334
Scientific Reports - Nature 6,826

Languages

English

Dataset Structure

Data Fields

Column Description
uuid Unique Identifier for the Example
title Title of the Article
article_source Open Source Journal (see above for list)
abstract Abstract (summary reference)
sections Full-text sections from the main body of paper (<!> indicates section boundaries)
headers Corresponding section headers for sections field (<!> delimited)
source_toks Aggregate number of tokens across sections
target_toks Number of tokens in the abstract
compression Ratio of source_toks to target_toks

Please refer to load_chemistry() in https://github.com/griff4692/calibrating-summaries/blob/master/preprocess/preprocess.py for pre-processing as a summarization dataset. The inputs are sections and headers and the targets is the abstract.

Data Splits

Split Count
train 115,956
validation 1,000
test 2,000

Citation Information

@inproceedings{adams-etal-2023-desired,
    title = "What are the Desired Characteristics of Calibration Sets? Identifying Correlates on Long Form Scientific Summarization",
    author = "Adams, Griffin  and
      Nguyen, Bichlien  and
      Smith, Jake  and
      Xia, Yingce  and
      Xie, Shufang  and
      Ostropolets, Anna  and
      Deb, Budhaditya  and
      Chen, Yuan-Jyue  and
      Naumann, Tristan  and
      Elhadad, No{\'e}mie",
    editor = "Rogers, Anna  and
      Boyd-Graber, Jordan  and
      Okazaki, Naoaki",
    booktitle = "Proceedings of the 61st Annual Meeting of the Association for Computational Linguistics (Volume 1: Long Papers)",
    month = jul,
    year = "2023",
    address = "Toronto, Canada",
    publisher = "Association for Computational Linguistics",
    url = "https://aclanthology.org/2023.acl-long.587",
    doi = "10.18653/v1/2023.acl-long.587",
    pages = "10520--10542",
    abstract = "Summarization models often generate text that is poorly calibrated to quality metrics because they are trained to maximize the likelihood of a single reference (MLE). To address this, recent work has added a calibration step, which exposes a model to its own ranked outputs to improve relevance or, in a separate line of work, contrasts positive and negative sets to improve faithfulness. While effective, much of this work has focused on \textit{how} to generate and optimize these sets. Less is known about \textit{why} one setup is more effective than another. In this work, we uncover the underlying characteristics of effective sets. For each training instance, we form a large, diverse pool of candidates and systematically vary the subsets used for calibration fine-tuning. Each selection strategy targets distinct aspects of the sets, such as lexical diversity or the size of the gap between positive and negatives. On three diverse scientific long-form summarization datasets (spanning biomedical, clinical, and chemical domains), we find, among others, that faithfulness calibration is optimal when the negative sets are extractive and more likely to be generated, whereas for relevance calibration, the metric margin between candidates should be maximized and surprise{--}the disagreement between model and metric defined candidate rankings{--}minimized.",
}
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