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Commits on Sep 10, 2025

• Refine README instructions and remove redundancy

  mjwen

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• Add info of dataset

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Commits on Oct 25, 2022

• Add help info to README

  mjwen

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• Allow isomorphic bond energies to be shown for multi-reactant prediction

  mjwen

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• Add convience option to show energy of isomorphic bonds

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• Update README

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Commits on Jun 13, 2022

• Update README for training

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Commits on Feb 3, 2021

• Add example input file to training script

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Commits on Feb 2, 2021

• Resize and center image

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• Update README to add image

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Commits on Jan 16, 2021

• Allow cli to use models besides pubchem and bdncm

  mjwen

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Commits on Dec 3, 2020

• Update envrionment.yml path to binder dir

  mjwen

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• Use conda-incubator/setup-miniconda to setup GH actions

  mjwen

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• Add more info about the choice of pretrained model

  mjwen

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• Rename mesd dataset to bdncm as in the paper

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• Update pubchem model

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Commits on Oct 7, 2020

• Switch multiprocessing to serial by default

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Commits on Sep 1, 2020

• Add phosphorus model to Google Driver, update its id

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Commits on Aug 29, 2020

• Stop using LFS, bandwidth could be a huge problem

  mjwen

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Commits on Aug 28, 2020

• Add Mg model to Google Driver, update its id

  mjwen

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• Update dependence conda package versions

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• - Add README for training and prediction

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• - Move model info to a file along with the pretrained model

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Commits on Aug 27, 2020

• Move content in electrolyte.py to dataset.py

  mjwen

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• Major: update to be compatible with dgl-5.0.0

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Commits on Aug 26, 2020

• Add jupyter notebook training demo

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Commits on Aug 21, 2020

• Delete hgat model and layer

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• Delete hgat training script

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• Replace old pretrained model by new

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Commits on Aug 17, 2020

• Add environment to ElectrolyteReactionNetwork dataset

  mjwen

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• Add solvent `environment` to reaction label

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• - Move dataset statistics plotting fns to reaction collection

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Commits on Aug 13, 2020

• Mole molecules quality check fns to a `molecule_collection.py` and make a class

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Commits on Aug 8, 2020

• Add a train val test split function such that certain bond type all goes to trainset

  mjwen

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Commits on Aug 6, 2020

• Add a train val test split function such that certain bond type all goes to trainset

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