├── .gitignore ├── .vscode └── settings.json ├── Evaluation.md ├── LICENSE ├── README.md ├── assets ├── chebi-20_data │ └── test.txt └── static │ ├── overview.png │ └── teaser.png ├── cli.sh ├── docs ├── index.html └── static │ ├── css │ ├── bulma-carousel.min.css │ ├── bulma-slider.min.css │ ├── bulma.css.map.txt │ ├── bulma.min.css │ ├── fontawesome.all.min.css │ └── index.css │ ├── images │ ├── dataset-size.png │ ├── example │ │ ├── Beta-Amyrin.png │ │ ├── forward_reaction_prediction.png │ │ ├── molcap.png │ │ ├── reagent_prediction.png │ │ └── retrosynthesis.png │ ├── overview.png │ ├── teaser.png │ ├── user.png │ └── xl.png │ └── js │ ├── bulma-carousel.js │ ├── bulma-carousel.min.js │ ├── bulma-slider.js │ ├── bulma-slider.min.js │ ├── fontawesome.all.min.js │ └── index.js ├── llava ├── __init__.py ├── constants.py ├── conversation.py ├── datasets │ ├── MoleculeNet_classification_dataset.py │ ├── __init__.py │ ├── collators.py │ ├── forward_pred_dataset.py │ ├── lazy_supervised_dataset.py │ ├── preprocess.py │ ├── property_pred_dataset.py │ ├── reagent_pred_dataset.py │ ├── retrosynthesis_dataset.py │ └── smiles2graph.py ├── eval │ ├── eval_molcap.py │ ├── model_molcap.py │ ├── molecule_metrics │ │ ├── MoleculeNet_classification.py │ │ ├── eval_LLM_regression.py │ │ ├── eval_LLaMA_regression.py │ │ ├── fingerprint_metrics.py │ │ ├── generate_sample.py │ │ ├── mol_translation_selfies.py │ │ └── property_metrics.py │ └── run_llava.py ├── mm_utils.py ├── model │ ├── __init__.py │ ├── apply_delta.py │ ├── builder.py │ ├── consolidate.py │ ├── language_model │ │ ├── llava_graph_llama.py │ │ ├── llava_mpt.py │ │ └── mpt │ │ │ ├── adapt_tokenizer.py │ │ │ ├── attention.py │ │ │ ├── blocks.py │ │ │ ├── configuration_mpt.py │ │ │ ├── custom_embedding.py │ │ │ ├── flash_attn_triton.py │ │ │ ├── hf_prefixlm_converter.py │ │ │ ├── meta_init_context.py │ │ │ ├── modeling_mpt.py │ │ │ ├── norm.py │ │ │ └── param_init_fns.py │ ├── llava_arch.py │ ├── llava_graph_arch.py │ ├── make_delta.py │ ├── multimodal_encoder │ │ ├── builder.py │ │ ├── clip_encoder.py │ │ ├── gnn_graphmvp.py │ │ └── moleculeSTM_gnn_model.py │ ├── multimodal_projector │ │ └── builder.py │ └── utils.py ├── mol_utils.py ├── serve │ ├── __init__.py │ ├── cli_graph.py │ ├── controller.py │ ├── examples │ │ ├── extreme_ironing.jpg │ │ └── waterview.jpg │ ├── gradio_web_server.py │ ├── model_worker.py │ ├── register_worker.py │ └── test_message.py ├── train │ ├── llama_flash_attn_monkey_patch.py │ ├── llava_trainer.py │ ├── train_drug.py │ └── train_mem.py └── utils.py ├── pyproject.toml ├── requirements.txt └── scripts ├── 13B ├── finetue_lora_molcap_13B.sh └── pretrain_13B.sh ├── all └── finetune_lora_all.sh ├── eval └── molcap.sh ├── finetune_lora_MoleculeNet.sh ├── finetune_lora_forward_pred.sh ├── finetune_lora_molcap.sh ├── finetune_lora_property_pred.sh ├── finetune_lora_reagent_pred.sh ├── finetune_lora_retrosynthesis.sh ├── freezeLLM └── 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