spice data set 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
  Buy from Supplier

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: