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LeifSeuteLeifSeute
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Merge branch 'unstable'
2 parents 675310a + dd29e04 commit 8a93b8e

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+437
-244
lines changed

‎configs/data/dipeptides.yaml‎

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‎configs/data/grappa-1.3.2.yaml‎

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‎configs/data/grappa-1.3.yaml‎

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‎configs/data/grappa-1.4.0-radicals.yaml‎

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defaults:
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- default
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data_module:
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datasets:
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# ESPALOMA DATASET (AM1BCC CHARGES):
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- spice-des-monomers
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- spice-pubchem-filtered
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- gen2
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- gen2-torsion
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- rna-diverse
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- pepconf-dlc
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- protein-torsion
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- spice-dipeptide
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# ESPALOMA PEPTIDES WITH DIFFERENT CHARGES:
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- protein-torsion-amber99
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- protein-torsion-charmm36
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- spice-dipeptide-amber99
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- spice-dipeptide-charmm36
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# OWN PEPTIDE DATASETS:
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- dipeptides-radical-300K
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- bondbreak-radical-peptides-300K
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pure_test_datasets:
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- rna-trinucleotide
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pure_val_datasets: []
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pure_train_datasets:
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- rna-nucleoside
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splitpath: espaloma_split
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partition: [0.8, 0.1, 0.1]
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seed: 0
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weights:
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spice-pubchem-filtered: 0.8
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spice-dipeptide-amber99: 1. # set to 1 for training on several charge models, 0. for training on one charge model
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spice-dipeptide-charmm36: ${data.data_module.weights.spice-dipeptide-amber99}
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protein-torsion-amber99: ${data.data_module.weights.spice-dipeptide-amber99}
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protein-torsion-charmm36: ${data.data_module.weights.spice-dipeptide-amber99}
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dipeptides-radical-300K: 1
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bondbreak-radical-peptides-300K: 1

‎configs/data/grappa-1.4.0.yaml‎

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defaults:
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- default
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data_module:
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datasets:
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# ESPALOMA DATASET (AM1BCC CHARGES):
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- spice-des-monomers
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- spice-pubchem-filtered
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- gen2
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- gen2-torsion
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- rna-diverse
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- pepconf-dlc
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- protein-torsion
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- spice-dipeptide
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# ESPALOMA PEPTIDES WITH DIFFERENT CHARGES:
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- protein-torsion-amber99
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- protein-torsion-charmm36
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- spice-dipeptide-amber99
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- spice-dipeptide-charmm36
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# OWN PEPTIDE DATASETS:
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- dipeptides-radical-300K
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- bondbreak-radical-peptides-300K
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pure_test_datasets:
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- rna-trinucleotide
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pure_val_datasets: []
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pure_train_datasets:
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- rna-nucleoside
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splitpath: espaloma_split
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partition: [0.8, 0.1, 0.1]
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seed: 0
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weights:
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spice-pubchem-filtered: 0.8
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spice-dipeptide-amber99: 1. # set to 1 for training on several charge models, 0. for training on one charge model
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spice-dipeptide-charmm36: ${data.data_module.weights.spice-dipeptide-amber99}
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protein-torsion-amber99: ${data.data_module.weights.spice-dipeptide-amber99}
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protein-torsion-charmm36: ${data.data_module.weights.spice-dipeptide-amber99}
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dipeptides-radical-300K: 0
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bondbreak-radical-peptides-300K: 0

configs/data/grappa-1.3-continued.yaml renamed to configs/data/grappa-continued.yaml

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defaults:
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- default
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- grappa-1.3
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extra_datasets: []
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extra_train_datasets: []

‎configs/data/peptides.yaml‎

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defaults:
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- default
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data_module:
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datasets:
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- spice-dipeptide
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- protein-torsion
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- spice-dipeptide-amber99
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- spice-dipeptide-charmm36
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- protein-torsion-amber99
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- protein-torsion-charmm36
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pure_test_datasets: []
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pure_val_datasets: []
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pure_train_datasets: []
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splitpath: espaloma_split
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partition: [0.8, 0.1, 0.1]
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weights:
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spice-dipeptide-amber99: 1. # set to 1 for training on several charge models, 0. for training on one charge model
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spice-dipeptide-charmm36: ${data.data_module.weights.spice-dipeptide-amber99}
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protein-torsion-amber99: ${data.data_module.weights.spice-dipeptide-amber99}
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protein-torsion-charmm36: ${data.data_module.weights.spice-dipeptide-amber99}

‎configs/evaluate/default.yaml‎

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- _self_
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ckpt_path: models/grappa-1.3.0/checkpoint.ckpt
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n_bootstrap: 100
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n_bootstrap: 1
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store_test_data: false
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test_data_path: null
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accelerator: 'gpu'
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plot: false
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classical_force_fields: []
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datasets: null
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pure_test_datasets: []
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pure_test_datasets: null
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ff_lookup: {}
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gradient_contributions:

‎configs/evaluate/example.yaml‎

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ckpt_path: models/grappa-1.3.0/checkpoint.ckpt
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n_bootstrap: 1000
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test_data_path: null
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accelerator: 'gpu'
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plot: true
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‎configs/evaluate/grappa-1.3-plot.yaml‎

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