Index A | B | C | D | E | F | G | H | I | K | L | M | N | P | R | S | T | V A atomgen module atomgen.data module atomgen.data.data_collator module atomgen.data.tokenizer module atomgen.models module atomgen.models.schnet module atomgen.models.tokengt module atomgen.models.unimolplus module atomref (SchNetConfig attribute) AtomTokenizer (class in atomgen.data.tokenizer) B base_model_prefix (SchNetPreTrainedModel attribute) (TransformerPreTrainedModel attribute), [1] bos_token_id (SchNetConfig attribute) build_inputs_with_special_tokens() (AtomTokenizer method) C causal (DataCollatorForAtomModeling attribute) config_class (SchNetPreTrainedModel attribute) (TransformerPreTrainedModel attribute), [1] convert_tokens_to_string() (AtomTokenizer method) coords_perturb (DataCollatorForAtomModeling attribute) cutoff (SchNetConfig attribute) D DataCollatorForAtomModeling (class in atomgen.data.data_collator) dipole (SchNetConfig attribute) E eos_token_id (SchNetConfig attribute) F flatten_batch() (DataCollatorForAtomModeling method) forward() (GaussianLayer method) (InitialStructure2RelaxedEnergy method), [1] (InitialStructure2RelaxedStructure method), [1] (InitialStructure2RelaxedStructureAndEnergy method), [1] (ParallelBlock method), [1] (SchNetModel method) (Structure2Energy method) (Structure2EnergyAndForces method), [1] (Structure2Forces method) (TransformerEncoder method), [1] (TransformerForCoordinateAM method), [1] (TransformerForMaskedAM method), [1] (TransformerModel method), [1] from_pretrained() (AtomTokenizer class method) G GaussianLayer (class in atomgen.models.unimolplus) get_vocab() (AtomTokenizer method) get_vocab_size() (AtomTokenizer method) H hidden_channels (SchNetConfig attribute) I InitialStructure2RelaxedEnergy (class in atomgen.models.tokengt) (class in atomgen.models.unimolplus) InitialStructure2RelaxedStructure (class in atomgen.models.tokengt) (class in atomgen.models.unimolplus) InitialStructure2RelaxedStructureAndEnergy (class in atomgen.models.tokengt) (class in atomgen.models.unimolplus) interaction_graph (SchNetConfig attribute) K k (DataCollatorForAtomModeling attribute) L load_vocab() (AtomTokenizer static method) M mam (DataCollatorForAtomModeling attribute) mask_token_id (SchNetConfig attribute) max_neighbors (DataCollatorForAtomModeling attribute) max_num_neighbors (SchNetConfig attribute) max_radius (DataCollatorForAtomModeling attribute) mean (SchNetConfig attribute) model_type (TransformerConfig attribute) module atomgen atomgen.data atomgen.data.data_collator atomgen.data.tokenizer atomgen.models atomgen.models.schnet atomgen.models.tokengt atomgen.models.unimolplus N num_filters (SchNetConfig attribute) num_gaussians (SchNetConfig attribute) num_interactions (SchNetConfig attribute) P pad (DataCollatorForAtomModeling attribute) pad() (AtomTokenizer method) pad_coords() (AtomTokenizer method) pad_fixed() (AtomTokenizer method) pad_forces() (AtomTokenizer method) pad_to_multiple_of (DataCollatorForAtomModeling attribute) pad_token_id (SchNetConfig attribute) ParallelBlock (class in atomgen.models.tokengt) (class in atomgen.models.unimolplus) R readout (SchNetConfig attribute) return_edge_indices (DataCollatorForAtomModeling attribute) return_lap_pe (DataCollatorForAtomModeling attribute) return_tensors (DataCollatorForAtomModeling attribute) S save_vocabulary() (AtomTokenizer method) SchNetConfig (class in atomgen.models.schnet) SchNetModel (class in atomgen.models.schnet) SchNetPreTrainedModel (class in atomgen.models.schnet) std (SchNetConfig attribute) Structure2Energy (class in atomgen.models.unimolplus) Structure2EnergyAndForces (class in atomgen.models.tokengt) (class in atomgen.models.unimolplus) Structure2Forces (class in atomgen.models.unimolplus) supports_gradient_checkpointing (SchNetPreTrainedModel attribute) (TransformerPreTrainedModel attribute), [1] T tokenizer (DataCollatorForAtomModeling attribute) torch_call() (DataCollatorForAtomModeling method) torch_compute_edges() (DataCollatorForAtomModeling method) torch_compute_lap_pe() (DataCollatorForAtomModeling method) torch_mask_tokens() (DataCollatorForAtomModeling method) torch_perturb_coords() (DataCollatorForAtomModeling method) TransformerConfig (class in atomgen.models.tokengt) (class in atomgen.models.unimolplus) TransformerEncoder (class in atomgen.models.tokengt) (class in atomgen.models.unimolplus) TransformerForCoordinateAM (class in atomgen.models.tokengt) (class in atomgen.models.unimolplus) TransformerForMaskedAM (class in atomgen.models.tokengt) (class in atomgen.models.unimolplus) TransformerModel (class in atomgen.models.tokengt) (class in atomgen.models.unimolplus) TransformerPreTrainedModel (class in atomgen.models.tokengt) (class in atomgen.models.unimolplus) V vocab_size (SchNetConfig attribute)