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chemistry
ionic-liquids
thermodynamics
activity-coefficients
molecular-property-prediction
cosmo-rs
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COSMOBridge: dataset, frozen predictions, DFT outputs, checkpoints and analysis scripts
a5ae347 verified Download analysis/b6_cluster_bootstrap.json from tislamrafi/COSMOBridge: direct link, hf CLI and curl.
- Browser
- Download file 3.98 kB
-
https://huggingface.co/datasets/tislamrafi/COSMOBridge/resolve/main/analysis/b6_cluster_bootstrap.json
- Command line
-
hf download hf://datasets/tislamrafi/COSMOBridge/analysis/b6_cluster_bootstrap.json
-
curl -L -o b6_cluster_bootstrap.json https://huggingface.co/datasets/tislamrafi/COSMOBridge/resolve/main/analysis/b6_cluster_bootstrap.json
3.98 kB
| { | |
| "n_rows": 39, | |
| "n_ils": 5, | |
| "n_boot": 20000, | |
| "prespecified": [ | |
| "gamma1", | |
| "gamma2" | |
| ], | |
| "properties": { | |
| "gamma1": { | |
| "delta_r2": 0.07867072708599432, | |
| "r2_cosmobridge": 0.9070867139341419, | |
| "r2_chemprop": 0.8284159868481475, | |
| "row": { | |
| "ci_lo": 0.013952774735117234, | |
| "ci_hi": 0.19583110531786196, | |
| "p": 0.0122, | |
| "p_bonferroni": 0.0244, | |
| "n_valid": 20000 | |
| }, | |
| "cluster": { | |
| "ci_lo": -0.024336765008644033, | |
| "ci_hi": 0.47497395743976567, | |
| "p": 0.1782, | |
| "p_bonferroni": 0.3564, | |
| "n_valid": 20000 | |
| } | |
| }, | |
| "gamma2": { | |
| "delta_r2": 0.0792416086317086, | |
| "r2_cosmobridge": 0.9375749055575902, | |
| "r2_chemprop": 0.8583332969258816, | |
| "row": { | |
| "ci_lo": 0.022813294424257356, | |
| "ci_hi": 0.23243753793706445, | |
| "p": 0.0005, | |
| "p_bonferroni": 0.001, | |
| "n_valid": 20000 | |
| }, | |
| "cluster": { | |
| "ci_lo": 0.003499017283771222, | |
| "ci_hi": 4.841257933112798, | |
| "p": 0.0222, | |
| "p_bonferroni": 0.0444, | |
| "n_valid": 20000 | |
| } | |
| }, | |
| "G_E": { | |
| "delta_r2": -0.04435286432291363, | |
| "r2_cosmobridge": 0.7038887067619284, | |
| "r2_chemprop": 0.748241571084842, | |
| "row": { | |
| "ci_lo": -0.1011636200107165, | |
| "ci_hi": 0.00238281472604375, | |
| "p": 0.0604, | |
| "p_bonferroni": null, | |
| "n_valid": 20000 | |
| }, | |
| "cluster": { | |
| "ci_lo": -0.3057739277464644, | |
| "ci_hi": 0.11001509850626356, | |
| "p": 0.3693, | |
| "p_bonferroni": null, | |
| "n_valid": 20000 | |
| } | |
| }, | |
| "H_E": { | |
| "delta_r2": -0.004160000912714734, | |
| "r2_cosmobridge": 0.7269008894953106, | |
| "r2_chemprop": 0.7310608904080254, | |
| "row": { | |
| "ci_lo": -0.03927877623491422, | |
| "ci_hi": 0.03593080340720459, | |
| "p": 0.7792, | |
| "p_bonferroni": null, | |
| "n_valid": 20000 | |
| }, | |
| "cluster": { | |
| "ci_lo": -0.27125522895044357, | |
| "ci_hi": 0.156067292553414, | |
| "p": 0.7432, | |
| "p_bonferroni": null, | |
| "n_valid": 20000 | |
| } | |
| }, | |
| "G_mix": { | |
| "delta_r2": -0.04510226995352151, | |
| "r2_cosmobridge": 0.6798555524783629, | |
| "r2_chemprop": 0.7249578224318847, | |
| "row": { | |
| "ci_lo": -0.10603464757099179, | |
| "ci_hi": 0.003808910026395139, | |
| "p": 0.0698, | |
| "p_bonferroni": null, | |
| "n_valid": 20000 | |
| }, | |
| "cluster": { | |
| "ci_lo": -0.38443321604348946, | |
| "ci_hi": 0.10219211101743131, | |
| "p": 0.3664, | |
| "p_bonferroni": null, | |
| "n_valid": 20000 | |
| } | |
| }, | |
| "H_vap": { | |
| "delta_r2": -0.02718928904544793, | |
| "r2_cosmobridge": 0.6481845853472374, | |
| "r2_chemprop": 0.6753738743926854, | |
| "row": { | |
| "ci_lo": -0.16298548663956916, | |
| "ci_hi": 0.11687072703664257, | |
| "p": 0.6672, | |
| "p_bonferroni": null, | |
| "n_valid": 20000 | |
| }, | |
| "cluster": { | |
| "ci_lo": -0.5314368517870172, | |
| "ci_hi": 0.4863219088354144, | |
| "p": 0.8668, | |
| "p_bonferroni": null, | |
| "n_valid": 20000 | |
| } | |
| }, | |
| "P": { | |
| "delta_r2": 0.011377993185512247, | |
| "r2_cosmobridge": 0.8368509725091673, | |
| "r2_chemprop": 0.825472979323655, | |
| "row": { | |
| "ci_lo": -0.2072626962607568, | |
| "ci_hi": 0.15010742238463395, | |
| "p": 0.7704, | |
| "p_bonferroni": null, | |
| "n_valid": 20000 | |
| }, | |
| "cluster": { | |
| "ci_lo": -0.6242221561280865, | |
| "ci_hi": 0.17142923298949675, | |
| "p": 0.8081, | |
| "p_bonferroni": null, | |
| "n_valid": 20000 | |
| } | |
| } | |
| }, | |
| "avg_delta_r2": 0.006926557809802479, | |
| "average": { | |
| "delta_r2": 0.006926557809802447, | |
| "row": { | |
| "ci": [ | |
| -0.055527382646203695, | |
| 0.0756836843452263 | |
| ], | |
| "p": 0.8226 | |
| }, | |
| "cluster": { | |
| "ci": [ | |
| -0.09302423231983818, | |
| 0.6064084918948268 | |
| ], | |
| "p": 0.714 | |
| } | |
| } | |
| } |