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spice data set  (OpenEye Scientific Software Inc)

 
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    OpenEye Scientific Software Inc spice data set
    EspalomaCharge shows smaller average charge RMSE than AmberTools on well-represented regions of chemical space. <t>SPICE</t> data set test set performance stratified by total charge (left panel) and molecule size (right panel). To better illustrate the effects of limited training data on stratified performance, the number of test (upper number) and training (lower <t>number)</t> <t>molecules</t> falling into respective categories are also annotated with test set distribution plotted as histogram.
    Spice Data Set, supplied by OpenEye Scientific Software Inc, used in various techniques. Bioz Stars score: 90/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
    https://www.bioz.com/result/spice data set/product/OpenEye Scientific Software Inc
    Average 90 stars, based on 1 article reviews
    spice data set - by Bioz Stars, 2026-05
    90/100 stars

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    1) Product Images from "EspalomaCharge: Machine Learning-Enabled Ultrafast Partial Charge Assignment"

    Article Title: EspalomaCharge: Machine Learning-Enabled Ultrafast Partial Charge Assignment

    Journal: The Journal of Physical Chemistry. a

    doi: 10.1021/acs.jpca.4c01287

    EspalomaCharge shows smaller average charge RMSE than AmberTools on well-represented regions of chemical space. SPICE data set test set performance stratified by total charge (left panel) and molecule size (right panel). To better illustrate the effects of limited training data on stratified performance, the number of test (upper number) and training (lower number) molecules falling into respective categories are also annotated with test set distribution plotted as histogram.
    Figure Legend Snippet: EspalomaCharge shows smaller average charge RMSE than AmberTools on well-represented regions of chemical space. SPICE data set test set performance stratified by total charge (left panel) and molecule size (right panel). To better illustrate the effects of limited training data on stratified performance, the number of test (upper number) and training (lower number) molecules falling into respective categories are also annotated with test set distribution plotted as histogram.

    Techniques Used:

    EspalomaCharge Accurately and Efficiently Reproduces AM1-BCC Charges for a Wide Variety of Chemical Spaces <xref ref-type= a " title="EspalomaCharge Accurately and Efficiently Reproduces AM1-BCC Charges for a Wide Variety of Chemical ... " property="contentUrl" width="100%" height="100%"/>
    Figure Legend Snippet: EspalomaCharge Accurately and Efficiently Reproduces AM1-BCC Charges for a Wide Variety of Chemical Spaces a

    Techniques Used:



    Similar Products

    spice data set  (OpenEye Scientific Software Inc)
    90
    OpenEye Scientific Software Inc spice data set
    EspalomaCharge shows smaller average charge RMSE than AmberTools on well-represented regions of chemical space. <t>SPICE</t> data set test set performance stratified by total charge (left panel) and molecule size (right panel). To better illustrate the effects of limited training data on stratified performance, the number of test (upper number) and training (lower <t>number)</t> <t>molecules</t> falling into respective categories are also annotated with test set distribution plotted as histogram.
    Spice Data Set, supplied by OpenEye Scientific Software Inc, used in various techniques. Bioz Stars score: 90/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
    https://www.bioz.com/result/spice data set/product/OpenEye Scientific Software Inc
    Average 90 stars, based on 1 article reviews
    spice data set - by Bioz Stars, 2026-05
    90/100 stars
    		  Buy from Supplier

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    EspalomaCharge shows smaller average charge RMSE than AmberTools on well-represented regions of chemical space. SPICE data set test set performance stratified by total charge (left panel) and molecule size (right panel). To better illustrate the effects of limited training data on stratified performance, the number of test (upper number) and training (lower number) molecules falling into respective categories are also annotated with test set distribution plotted as histogram.

    Journal: The Journal of Physical Chemistry. a

    Article Title: EspalomaCharge: Machine Learning-Enabled Ultrafast Partial Charge Assignment

    doi: 10.1021/acs.jpca.4c01287

    Figure Lengend Snippet: EspalomaCharge shows smaller average charge RMSE than AmberTools on well-represented regions of chemical space. SPICE data set test set performance stratified by total charge (left panel) and molecule size (right panel). To better illustrate the effects of limited training data on stratified performance, the number of test (upper number) and training (lower number) molecules falling into respective categories are also annotated with test set distribution plotted as histogram.

    Article Snippet: To curate a data set representing the chemical space of interest for biophysical modeling of biomolecules and drug-like small molecules, we use the SPICE data set, enumerating reasonable protonation and tautomeric states with the OpenEye Toolkit.

    Techniques:

    EspalomaCharge Accurately and Efficiently Reproduces AM1-BCC Charges for a Wide Variety of Chemical Spaces <xref ref-type= a " width="100%" height="100%">

    Journal: The Journal of Physical Chemistry. a

    Article Title: EspalomaCharge: Machine Learning-Enabled Ultrafast Partial Charge Assignment

    doi: 10.1021/acs.jpca.4c01287

    Figure Lengend Snippet: EspalomaCharge Accurately and Efficiently Reproduces AM1-BCC Charges for a Wide Variety of Chemical Spaces a

    Article Snippet: To curate a data set representing the chemical space of interest for biophysical modeling of biomolecules and drug-like small molecules, we use the SPICE data set, enumerating reasonable protonation and tautomeric states with the OpenEye Toolkit.

    Techniques: