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--- | ||
name: bicerano_dataset | ||
description: |- | ||
This paper outlines a MD simulation workflow based on GPU MD simulation and the | ||
refined optimized potentials for liquid simulation (OPLS) OPLS3e force field to | ||
calculate glass transition temperatures (Tgs) of 315 polymers for which Bicerano | ||
reported experimental values. | ||
This paper outlines a MD simulation workflow based on GPU MD simulation and the | ||
refined optimized potentials for liquid simulation (OPLS) OPLS3e force field to | ||
calculate glass transition temperatures (Tgs) of 315 polymers for which Bicerano | ||
reported experimental values. | ||
targets: | ||
- id: Tg_exp | ||
description: experimental glass transition temperature | ||
units: K | ||
type: float | ||
names: | ||
- noun: experimental glass transition temperature | ||
uris: | ||
- id: Tg_calc | ||
description: calculated glass transition T | ||
units: K | ||
type: float | ||
names: | ||
- noun: computed glass transition temperature | ||
- id: rho_300K_calc | ||
description: computed density at 300K | ||
units: g/cm^3 | ||
type: float | ||
names: | ||
- noun: computed polymer density at 300K | ||
- id: Tg_exp | ||
description: experimental glass transition temperature | ||
units: K | ||
type: float | ||
names: | ||
- noun: experimental glass transition temperature | ||
uris: | ||
- id: Tg_calc | ||
description: calculated glass transition T | ||
units: K | ||
type: float | ||
names: | ||
- noun: computed glass transition temperature | ||
- id: rho_300K_calc | ||
description: computed density at 300K | ||
units: g/cm^3 | ||
type: float | ||
names: | ||
- noun: computed polymer density at 300K | ||
identifiers: | ||
- id: PSMILES | ||
type: PSMILES | ||
description: PSMILES | ||
- id: compound_name | ||
type: Other | ||
names: | ||
- noun: compound name | ||
description: polymer name | ||
- id: PSMILES | ||
type: PSMILES | ||
description: PSMILES | ||
- id: compound_name | ||
type: Other | ||
names: | ||
- noun: compound name | ||
description: polymer name | ||
license: CC BY 4.0 | ||
links: | ||
- url: https://pubs.acs.org/doi/10.1021/acsapm.0c00524# | ||
description: corresponding publication | ||
- url: | ||
- https://raw.githubusercontent.com/AdrianM0/chemnlp/main/data/tabular/bicerano_dataset/HT_MD_polymer_properties.csv | ||
description: data source | ||
- url: https://pubs.acs.org/doi/10.1021/acsapm.0c00524# | ||
description: corresponding publication | ||
- url: | ||
- https://raw.githubusercontent.com/AdrianM0/chemnlp/main/data/tabular/bicerano_dataset/HT_MD_polymer_properties.csv | ||
description: data source | ||
num_points: 315 | ||
bibtex: | ||
- |- | ||
@article{afzal2021, | ||
author = {Afzal, Mohammad Atif Faiz and Browning, Andrea R. and Goldberg, Alexander and Halls, Mathew D. and Gavartin, Jacob L. and Morisato, | ||
Tsuguo and Hughes, Thomas F. and Giesen, David J. and Goose, Joseph E.}, | ||
title = {High-Throughput Molecular Dynamics Simulations and Validation of Thermophysical Properties of Polymers for Various Applications}, | ||
journal = {ACS Applied Polymer Materials}, | ||
volume = {3}, | ||
number = {2}, | ||
pages = {620-630}, | ||
year = {2021}, | ||
doi = {10.1021/acsapm.0c00524}} | ||
- |- | ||
@article{afzal2021, | ||
author = {Afzal, Mohammad Atif Faiz and Browning, Andrea R. and Goldberg, Alexander and Halls, Mathew D. and Gavartin, Jacob L. and Morisato, | ||
Tsuguo and Hughes, Thomas F. and Giesen, David J. and Goose, Joseph E.}, | ||
title = {High-Throughput Molecular Dynamics Simulations and Validation of Thermophysical Properties of Polymers for Various Applications}, | ||
journal = {ACS Applied Polymer Materials}, | ||
volume = {3}, | ||
number = {2}, | ||
pages = {620-630}, | ||
year = {2021}, | ||
doi = {10.1021/acsapm.0c00524}} | ||
templates: | ||
- The polymer with the {PSMILES__description} of {PSMILES#} has an experimental glass transition temperature of {Tg_exp#} K. | ||
- The polymer with the {PSMILES__description} of {PSMILES#} has a computed glass transition temperature of {Tg_calc#} K. | ||
- The polymer with the {PSMILES__description} of {PSMILES#} has a computed density at 300 K of {rho_300K_calc#} g/cc. | ||
- The polymer with the {compound_name__names__noun} of {compound_name#} has an experimental glass transition temperature of {Tg_exp#} K. | ||
- The polymer with the {compound_name__names__noun} of {compound_name#} has a computed glass transition temperature of {Tg_calc#} K. | ||
- The polymer with the {compound_name__names__noun} of {compound_name#} has a computed density at 300 K of {rho_300K_calc#} g/cc. | ||
- |- | ||
Question: What is a polymer with a computed glass transition temperature of {Tg_calc#} K and a computed density at 300 K of {rho_300K_calc#} g/cc. | ||
Answer: A polymer with {PSMILES__description} {PSMILES#} | ||
- The polymer with the {PSMILES__description} of {PSMILES#} has an experimental glass transition temperature of {Tg_exp#} K. | ||
- The polymer with the {PSMILES__description} of {PSMILES#} has a computed glass transition temperature of {Tg_calc#} K. | ||
- The polymer with the {PSMILES__description} of {PSMILES#} has a computed density at 300 K of {rho_300K_calc#} g/cc. | ||
- The polymer with the {compound_name__names__noun} of {compound_name#} has an experimental glass transition temperature of {Tg_exp#} K. | ||
- The polymer with the {compound_name__names__noun} of {compound_name#} has a computed glass transition temperature of {Tg_calc#} K. | ||
- The polymer with the {compound_name__names__noun} of {compound_name#} has a computed density at 300 K of {rho_300K_calc#} g/cc. | ||
- |- | ||
Question: What is a polymer with a computed glass transition temperature of {Tg_calc#} K and a computed density at 300 K of {rho_300K_calc#} g/cc. | ||
Answer: A polymer with {PSMILES__description} {PSMILES#} |