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Chemprop 2.2.3 documentation
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Contents:
Quickstart
Installation
Command Line Tutorials
Training
Prediction
Conversion
Hyperparameter Optimization
Fingerprint
Atom and Bond Properties
Python Module Tutorials
Datapoints
Datasets
Dataloaders
Data splitting
Atom featurizers
Bond featurizers
Molecule MolGraph featurizers
Reaction MolGraph featurizers
Molecule featurizers
Chemprop MPNN models
Message passing
Aggregation
Predictors
Multicomponent models
Activation
Loss functions
Metrics
Saving and loading models
Ensembling
Scaling inputs and outputs
Jupyter Notebook Examples
Training
Predicting
Training Classification
Training Regression - Multicomponent
Predicting Regression - Multicomponent
Training Regression - Reaction
Predicting Regression - Reaction
Multitask model
Running hyperparameter optimization on Chemprop model using RayTune or Optuna
Encoding fingerprint latent representation
Active Learning
Transfer Learning / Pretraining
CheMeleon
Foundation Finetuning
Uncertainty Quantification
Interpretability with Monte Carlo Tree search
Shapley value analysis for Chemprop models
Using extra features and descriptors
Training with
NLogProbEnrichment
Demonstration of using Chemprop featurizer with DGL and PyTorch Geometric
Convert v1 to v2
Atom and Bond Prediction
Constrained Atom and Bond Prediction
CLI Reference
API Reference
conf
chemprop
chemprop.conf
chemprop.data
chemprop.data.collate
chemprop.data.dataloader
chemprop.data.datapoints
chemprop.data.datasets
chemprop.data.molgraph
chemprop.data.samplers
chemprop.data.splitting
chemprop.exceptions
chemprop.featurizers
chemprop.featurizers.atom
chemprop.featurizers.base
chemprop.featurizers.bond
chemprop.featurizers.molecule
chemprop.featurizers.molgraph
chemprop.models
chemprop.models.model
chemprop.models.mol_atom_bond
chemprop.models.multi
chemprop.models.utils
chemprop.nn
chemprop.nn.agg
chemprop.nn.ffn
chemprop.nn.hparams
chemprop.nn.message_passing
chemprop.nn.metrics
chemprop.nn.predictors
chemprop.nn.transforms
chemprop.nn.utils
chemprop.schedulers
chemprop.types
chemprop.uncertainty
chemprop.uncertainty.calibrator
chemprop.uncertainty.estimator
chemprop.uncertainty.evaluator
chemprop.utils
chemprop.utils.registry
chemprop.utils.utils
chemprop.utils.v1_to_v2
chemprop.utils.v2_0_to_v2_1
.rst
.pdf
chemprop.nn.message_passing.mixins
chemprop.nn.message_passing.mixins
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