From e59192f8fdf5531cddff7696f5980f53aa6b9bfc Mon Sep 17 00:00:00 2001 From: shenoynikhil Date: Fri, 12 Jul 2024 16:28:10 -0400 Subject: [PATCH 1/2] pre-commit change --- openqdc/datasets/potential/alchemy.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/openqdc/datasets/potential/alchemy.py b/openqdc/datasets/potential/alchemy.py index 24c82f2..24c17cd 100644 --- a/openqdc/datasets/potential/alchemy.py +++ b/openqdc/datasets/potential/alchemy.py @@ -62,7 +62,7 @@ class Alchemy(BaseDataset): Reference: https://arxiv.org/abs/1906.09427 - https://alchemy.tencent.com/ + https://alchemy.tencent.com/ """ __name__ = "alchemy" From a86b0700a4606ca97c753b64b09558fcddab2a4c Mon Sep 17 00:00:00 2001 From: shenoynikhil Date: Fri, 12 Jul 2024 16:30:39 -0400 Subject: [PATCH 2/2] fix pre-commit --- docs/API/regressor.md | 2 +- docs/e0s_and_qm.md | 6 ++---- 2 files changed, 3 insertions(+), 5 deletions(-) diff --git a/docs/API/regressor.md b/docs/API/regressor.md index cd1a496..dff0ad9 100644 --- a/docs/API/regressor.md +++ b/docs/API/regressor.md @@ -1 +1 @@ -::: openqdc.utils.regressor \ No newline at end of file +::: openqdc.utils.regressor diff --git a/docs/e0s_and_qm.md b/docs/e0s_and_qm.md index f3f2acf..fef5a39 100644 --- a/docs/e0s_and_qm.md +++ b/docs/e0s_and_qm.md @@ -1,7 +1,7 @@ # Overview of QM Methods and Normalization OpenQDC provides support for 250+ QM Methods and provides a way to standardize and categorize -the usage of different level of theories used for Quantum Mechanics Single Point Calculations +the usage of different level of theories used for Quantum Mechanics Single Point Calculations to add value and information to the datasets. ## Level of Theory @@ -17,7 +17,7 @@ OpenQDC provides the computed the isolated atom energies `e0` for each QM method We provide support of energies through "physical" and "regression" normalization to conserve the size extensivity of chemical systems. -OpenQDC through this normalization, provide a way to transform the potential energy to atomization energy by subtracting isolated atom energies `e0` +OpenQDC through this normalization, provide a way to transform the potential energy to atomization energy by subtracting isolated atom energies `e0` physically interpretable and extensivity-conserving normalization method. Alternatively, we pre-335 compute the average contribution of each atom species to potential energy via linear or ridge336 regression, centering the distribution at 0 and providing uncertainty estimation for the computed337 @@ -28,5 +28,3 @@ values. Predicted atomic energies can also be scaled to approximate a standard n ### Regression Normalization - -