diff --git a/data/tabular/bicerano_dataset/meta.yaml b/data/tabular/bicerano_dataset/meta.yaml new file mode 100644 index 000000000..a2988e26d --- /dev/null +++ b/data/tabular/bicerano_dataset/meta.yaml @@ -0,0 +1,66 @@ +--- +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. +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 +identifiers: + - 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 +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}} +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#}