spice software Search Results


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
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spice software version 5.1  (GraphPad Software Inc)
90
GraphPad Software Inc spice software version 5.1
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 Software Version 5.1, supplied by GraphPad 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 software version 5.1/product/GraphPad Software Inc
Average 90 stars, based on 1 article reviews
spice software version 5.1 - by Bioz Stars, 2026-05
90/100 stars
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spice-powered software  (Analog Devices Inc)
90
Analog Devices Inc spice-powered software
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 Powered Software, supplied by Analog Devices 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-powered software/product/Analog Devices Inc
Average 90 stars, based on 1 article reviews
spice-powered software - by Bioz Stars, 2026-05
90/100 stars
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spice version 5.1  (GraphPad Software Inc)
90
GraphPad Software Inc spice version 5.1
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 Version 5.1, supplied by GraphPad 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 version 5.1/product/GraphPad Software Inc
Average 90 stars, based on 1 article reviews
spice version 5.1 - by Bioz Stars, 2026-05
90/100 stars
  Buy from Supplier
spice software  (ANSYS inc)
90
ANSYS inc spice software
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 Software, supplied by ANSYS 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 software/product/ANSYS inc
Average 90 stars, based on 1 article reviews
spice software - by Bioz Stars, 2026-05
90/100 stars
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spice-based design and simulation software tina-ti  (Texas Instruments)
90
Texas Instruments spice-based design and simulation software tina-ti
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 Based Design And Simulation Software Tina Ti, supplied by Texas Instruments, 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-based design and simulation software tina-ti/product/Texas Instruments
Average 90 stars, based on 1 article reviews
spice-based design and simulation software tina-ti - by Bioz Stars, 2026-05
90/100 stars
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software based analysis spice  (Tree Star Inc)
90
Tree Star Inc software based analysis spice
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.
Software Based Analysis Spice, supplied by Tree Star 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/software based analysis spice/product/Tree Star Inc
Average 90 stars, based on 1 article reviews
software based analysis spice - by Bioz Stars, 2026-05
90/100 stars
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spice software  (Philips Healthcare)
90
Philips Healthcare spice software
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 Software, supplied by Philips Healthcare, 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 software/product/Philips Healthcare
Average 90 stars, based on 1 article reviews
spice software - by Bioz Stars, 2026-05
90/100 stars
  Buy from Supplier
spice version 4.1.5  (GraphPad Software Inc)
90
GraphPad Software Inc spice version 4.1.5
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 Version 4.1.5, supplied by GraphPad 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 version 4.1.5/product/GraphPad Software Inc
Average 90 stars, based on 1 article reviews
spice version 4.1.5 - by Bioz Stars, 2026-05
90/100 stars
  Buy from Supplier
spice software  (Keysight Technologies)
90
Keysight Technologies spice software
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 Software, supplied by Keysight Technologies, 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 software/product/Keysight Technologies
Average 90 stars, based on 1 article reviews
spice software - by Bioz Stars, 2026-05
90/100 stars
  Buy from Supplier
spice software  (SourceForge net)
90
SourceForge net spice software
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 Software, supplied by SourceForge net, 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 software/product/SourceForge net
Average 90 stars, based on 1 article reviews
spice software - by Bioz Stars, 2026-05
90/100 stars
  Buy from Supplier
software smart spice  (Silvaco Inc)
90
Silvaco Inc software smart spice
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.
Software Smart Spice, supplied by Silvaco 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/software smart spice/product/Silvaco Inc
Average 90 stars, based on 1 article reviews
software smart spice - by Bioz Stars, 2026-05
90/100 stars
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Image Search Results


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: