feat: add again data/tabular/bicerano_dataset/meta.yaml

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#}