ANI Backward Pass#3

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manangoel99 wants to merge 43 commits intoANI-Integration-Checkfrom

ANI-BackwardPass

Commits on Jun 4, 2020

Complete implementation of constructing radial symmetry functions using eigen3
manangoel99
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Commits on Jun 5, 2020

Completed implementation of Radial and Angular AEV according to ANI-1 using Eigen
manangoel99
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Merge branch 'master' of https://github.com/rdkit/rdkit into ANI-Integration
manangoel99
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Commits on Jun 6, 2020

Complete implementation of ANI style featurization of molecules
manangoel99
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Implemented python wrapper for SymmetryFunc and removed redundant comments
manangoel99
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Commits on Jun 7, 2020

Added documentation for SymmetryFunc and all it's helper functions in doxygen format
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Commits on Jun 8, 2020

Commits on Jun 9, 2020

- Changed cumsumFromZero to cumsum a generalized functions which takes taking initial 0 as a bool option
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Commits on Jun 12, 2020

Added function to calculate ANI AEVs from a flattened array of positions
manangoel99
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Commits on Jun 13, 2020

Commits on Jun 16, 2020

Commits on Jun 17, 2020

Commits on Jun 18, 2020

Added support for ANI-1x and ANI-1ccx forward propogation including ensembling
manangoel99
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Commits on Jun 21, 2020

Commits on Jun 23, 2020

Commits on Jun 24, 2020

Added copyright notice to builder functions
manangoel99
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Commits on Jul 13, 2020

- Refactored ```ANI::AtomicContrib``` class to store weights at ```Eigen::MatrixXd``` objects instead of ```Eigen::ArrayXXd``` to remove explicit type changes during matrix multiplication.
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Commits on Jul 14, 2020

Merge branch 'master' of https://github.com/rdkit/rdkit into ANI-ForwardPass
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Commits on Jul 20, 2020

Commits on Jul 21, 2020

Changed Boost serialized files to version 1.67 due to lack of backward compatibility in boost serialization
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Commits on Jul 29, 2020

Implemented backward prop from Energy to AEV and derivative of radial AEV w.r.t input positions
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Commits on Aug 4, 2020

Halfway Implementation of derivative of angular AEVs wrt input coordinates
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Commits on Aug 8, 2020

Incorrect implementation of derivatives of Angular and Radial parts of AEV for review
manangoel99
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