atomgen.data package#
Data module for the AtomGen library.
This module contains the data classes and functions for pre-processing and collating data for training/inference.
Submodules#
- atomgen.data.data_collator module
DataCollatorForAtomModelingDataCollatorForAtomModeling.tokenizerDataCollatorForAtomModeling.mamDataCollatorForAtomModeling.autoregressiveDataCollatorForAtomModeling.coords_perturbDataCollatorForAtomModeling.return_lap_peDataCollatorForAtomModeling.return_edge_indicesDataCollatorForAtomModeling.kDataCollatorForAtomModeling.max_radiusDataCollatorForAtomModeling.max_neighborsDataCollatorForAtomModeling.padDataCollatorForAtomModeling.pad_to_multiple_ofDataCollatorForAtomModeling.return_tensorsDataCollatorForAtomModeling.apply_mask()DataCollatorForAtomModeling.autoregressiveDataCollatorForAtomModeling.coords_perturbDataCollatorForAtomModeling.flatten_batch()DataCollatorForAtomModeling.kDataCollatorForAtomModeling.mamDataCollatorForAtomModeling.max_neighborsDataCollatorForAtomModeling.max_radiusDataCollatorForAtomModeling.padDataCollatorForAtomModeling.pad_to_multiple_ofDataCollatorForAtomModeling.return_edge_indicesDataCollatorForAtomModeling.return_lap_peDataCollatorForAtomModeling.return_tensorsDataCollatorForAtomModeling.tokenizerDataCollatorForAtomModeling.torch_call()DataCollatorForAtomModeling.torch_compute_edges()DataCollatorForAtomModeling.torch_compute_lap_pe()DataCollatorForAtomModeling.torch_mask_tokens()DataCollatorForAtomModeling.torch_perturb_coords()
- atomgen.data.tokenizer module
AtomTokenizerAtomTokenizer.build_inputs_with_special_tokens()AtomTokenizer.convert_tokens_to_string()AtomTokenizer.from_pretrained()AtomTokenizer.get_vocab()AtomTokenizer.get_vocab_size()AtomTokenizer.load_vocab()AtomTokenizer.pad()AtomTokenizer.pad_coords()AtomTokenizer.pad_fixed()AtomTokenizer.pad_forces()AtomTokenizer.save_vocabulary()
- atomgen.data.utils module