From 0f1bbf5ef00765f0dc13ffdfcf38ef7c87df4162 Mon Sep 17 00:00:00 2001 From: ModelHub XC Date: Sat, 27 Jun 2026 06:44:12 +0800 Subject: [PATCH] =?UTF-8?q?=E5=88=9D=E5=A7=8B=E5=8C=96=E9=A1=B9=E7=9B=AE?= =?UTF-8?q?=EF=BC=8C=E7=94=B1ModelHub=20XC=E7=A4=BE=E5=8C=BA=E6=8F=90?= =?UTF-8?q?=E4=BE=9B=E6=A8=A1=E5=9E=8B?= MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit Model: OpenDFM/ChemDFM-v1.0-13B Source: Original Platform --- .gitattributes | 38 ++++ README.md | 136 ++++++++++++ added_tokens.json | 3 + config.json | 29 +++ configuration.json | 1 + generation_config.json | 7 + model-00001-of-00006.safetensors | 3 + model-00002-of-00006.safetensors | 3 + model-00003-of-00006.safetensors | 3 + model-00004-of-00006.safetensors | 3 + model-00005-of-00006.safetensors | 3 + model-00006-of-00006.safetensors | 3 + model.safetensors.index.json | 370 +++++++++++++++++++++++++++++++ special_tokens_map.json | 30 +++ tokenizer.model | 3 + tokenizer_config.json | 50 +++++ 16 files changed, 685 insertions(+) create mode 100644 .gitattributes create mode 100644 README.md create mode 100644 added_tokens.json create mode 100644 config.json create mode 100644 configuration.json create mode 100644 generation_config.json create mode 100644 model-00001-of-00006.safetensors create mode 100644 model-00002-of-00006.safetensors create mode 100644 model-00003-of-00006.safetensors create mode 100644 model-00004-of-00006.safetensors create mode 100644 model-00005-of-00006.safetensors create mode 100644 model-00006-of-00006.safetensors create mode 100644 model.safetensors.index.json create mode 100644 special_tokens_map.json create mode 100644 tokenizer.model create mode 100644 tokenizer_config.json diff --git a/.gitattributes b/.gitattributes new file mode 100644 index 0000000..886ac0c --- /dev/null +++ b/.gitattributes @@ -0,0 +1,38 @@ +*.7z filter=lfs diff=lfs merge=lfs -text +*.arrow filter=lfs diff=lfs merge=lfs -text +*.bin filter=lfs diff=lfs merge=lfs -text +*.bin.* filter=lfs diff=lfs merge=lfs -text +*.bz2 filter=lfs diff=lfs merge=lfs -text +*.ftz filter=lfs diff=lfs merge=lfs -text +*.gz filter=lfs diff=lfs merge=lfs -text +*.h5 filter=lfs diff=lfs merge=lfs -text +*.joblib filter=lfs diff=lfs merge=lfs -text +*.lfs.* filter=lfs diff=lfs merge=lfs -text +*.model filter=lfs diff=lfs merge=lfs -text +*.msgpack filter=lfs diff=lfs merge=lfs -text +*.onnx filter=lfs diff=lfs merge=lfs -text +*.ot filter=lfs diff=lfs merge=lfs -text +*.parquet filter=lfs diff=lfs merge=lfs -text +*.pb filter=lfs diff=lfs merge=lfs -text +*.pt filter=lfs diff=lfs merge=lfs -text +*.pth filter=lfs diff=lfs merge=lfs -text +*.rar filter=lfs diff=lfs merge=lfs -text +saved_model/**/* filter=lfs diff=lfs merge=lfs -text +*.tar.* filter=lfs diff=lfs merge=lfs -text +*.tflite filter=lfs diff=lfs merge=lfs -text +*.tgz filter=lfs diff=lfs merge=lfs -text +*.xz filter=lfs diff=lfs merge=lfs -text +*.zip filter=lfs diff=lfs merge=lfs -text +*.zstandard filter=lfs diff=lfs merge=lfs -text +*.tfevents* filter=lfs diff=lfs merge=lfs -text +*.db* filter=lfs diff=lfs merge=lfs -text +*.ark* filter=lfs diff=lfs merge=lfs -text +**/*ckpt*data* filter=lfs diff=lfs merge=lfs -text +**/*ckpt*.meta filter=lfs diff=lfs merge=lfs -text +**/*ckpt*.index filter=lfs diff=lfs merge=lfs -text +*.safetensors filter=lfs diff=lfs merge=lfs -text +*.ckpt filter=lfs diff=lfs merge=lfs -text +*.gguf* filter=lfs diff=lfs merge=lfs -text +*.ggml filter=lfs diff=lfs merge=lfs -text +*.llamafile* filter=lfs diff=lfs merge=lfs -text +*.pt2 filter=lfs diff=lfs merge=lfs -text diff --git a/README.md b/README.md new file mode 100644 index 0000000..a490521 --- /dev/null +++ b/README.md @@ -0,0 +1,136 @@ +--- +license: agpl-3.0 +pipeline_tag: text-generation +tags: +- chemistry +language: +- en +- zh +--- +# ChemDFM: A Large Language Foundation Model for Chemistry + +![Main Image](https://github.com/OpenDFM/ChemDFM/raw/main/docs/static/images/main.png) + +ChemDFM is the pioneering open-sourced dialogue foundation model for Chemistry and molecular science, which is built based on LLaMa-13B. ChemDFM outperforms the open-sourced LLMs in all the typical tasks of chemistry, and even reaches comparable or higher performances to GPT-4. For more details, please refer to [our paper](https://arxiv.org/abs/2401.14818). + +## News + +* **2025-04-16**: Our paper is accepted by *Cell Report Physical Science*. The published version can be accessed [HERE](https://www.sciencedirect.com/science/article/pii/S2666386425001225) +* **2024-11-09**: [ChemDFM-v1.5-8B](https://huggingface.co/OpenDFM/ChemDFM-v1.5-8B) is released! We implemented our domain pre-training and instruction tuning precedure on a stronger base model LLaMA-3-8B. +* **2024-06-13**: The results on the comprehensive science benchmark [SciKnowEval](https://huggingface.co/datasets/hicai-zju/SciKnowEval) show that "ChemDFM emerged as one of the top open-source models by continuing pre-training and fine-tuning on a vast corpus of scientific literature". +* **2024-04-17**: The evaluation data (including instructions) we used in our paper is released on [GitHub](https://github.com/OpenDFM/ChemDFM) +* **2024-03-12**: The parameter of [ChemDFM-v1.0-13B](https://huggingface.co/OpenDFM/ChemDFM-v1.0-13B) is open-sourced! +* **2024-01-26**: The paper of ChemDFM-13B is released on arXiv: [ChemDFM: Dialogue Foundation Model for Chemistry](https://arxiv.org/abs/2401.14818) + +## Usage Details + +The online demo of ChemDFM will be up soon! + +### local inference + +To load and run ChemDFM locally, here is an example: + +```python +import torch +from transformers import LlamaTokenizer, LlamaForCausalLM, GenerationConfig + +model_name_or_id = "OpenDFM/ChemDFM-13B-v1.0" +tokenizer = LlamaTokenizer.from_pretrained(model_name_or_id) +model = LlamaForCausalLM.from_pretrained(model_name_or_id, torch_dtype=torch.float16, device_map="auto") + +input_text = "Can you please give detailed descriptions of the molecule below?\nCl.O=C1c2c(O)cccc2-c2nn(CCNCCO)c3ccc(NCCNCCO)c1c23" +input_text = f"[Round 0]\nHuman: {input_text}\nAssistant:" + +inputs = tokenizer(input_text, return_tensors="pt").to("cuda") +generation_config = GenerationConfig( + do_sample=True, + top_k=20, + top_p=0.9, + temperature=0.9, + max_new_tokens=1024, + repetition_penalty=1.05, + eos_token_id=tokenizer.eos_token_id +) + +outputs = model.generate(**inputs, generation_config=generation_config) +generated_text = tokenizer.batch_decode(outputs, skip_special_tokens=True)[0][len(input_text):] +print(generated_text.strip()) +``` + +### input format + +To get better responses, we recommend to preprocess your input and history with the dialogue templates which are used during instruction tuning of ChemDFM. Specifically, for an input queries +```python +{'current_query': current_query, 'history': [(query1, answer1), (query2, answer2), ...]} +``` +, you can use the following code to preprocess the input and history: +```python +def formatting_input(current_query, history): + input_text = '' + for idx, (query, answer) in history: + input_text += f"[Round {idx}]\nHuman: {query}\nAssistant: {answer}\n" + input_text += f"[Round {len(history)}]\nHuman: {current_query}\nAssistant:" + return input_text +``` + +### SMILES preprocess + +When there involves SMILES notation in your input, we recommend to preprocess the SMILES with the `rdkit` package to canonicalize the SMILES. Here is an example: +```python +from rdkit import Chem +def canonicalize_smiles(smiles): + mol = Chem.MolFromSmiles(smiles) + if mol is None: + return None + return Chem.MolToSmiles(mol, isomericSmiles=True, kekuleSmiles=False) +``` +or directly: +```python +from rdkit import Chem +def canonicalize_smiles(smiles): + return Chem.CanonSmiles(smiles, useChiral=True) +``` + +## Performance + +### Chemical Benchmarks + +We evaluate the performance of ChemDFM-13B on multiple widely used benchmarks in chemistry. The detailed introduction of the benchmarks can be found in [our paper](https://arxiv.org/abs/2401.14818). The overall performance of ChemDFM-13B is shown below: + +![Objective Performance](https://github.com/OpenDFM/ChemDFM/raw/main/docs/static/images/objective_performances.png) + +### Human Evaluation + +![Human Evaluation of QA](https://github.com/OpenDFM/ChemDFM/raw/main/docs/static/images/human_evaluation_QA.png) + +We mark the correct and relevant information in the replies in green, the correct but irrelevant information in yellow, and the wrong information in red. In addition, **the key points of the answer** are marked in bold if they appear in the reply. + +The results show that while open-sourced LLMs perform well when asked about existing knowledge (Q1), *only ChemDFM can provide correct and comprehensive answers when questions involve new molecules and reactions* (Q2 [\[Yin et al., 2023\]](https://pubs.acs.org/doi/10.1021/jacs.3c07044) & Q3 [\[Dargo et al., 2023\]](https://www.sciencedirect.com/science/article/pii/S1385894723030966)) + +![Human Evaluation of Dialogue](https://github.com/OpenDFM/ChemDFM/raw/main/docs/static/images/human_evaluation_dialogue.png) + +The above conversation is also inspired by [Yin et al.\[2023\]](https://pubs.acs.org/doi/10.1021/jacs.3c07044). During the dialogue, the researcher wants to selectively oxidize one of the two carbonyl groups of a molecule. However, the +initial solution given by ChemDFM results in both carbonyl groups being oxidized. Through the correction given by the researcher, ChemDFM adjusts its proposal and provides two possible solutions. Finally, the researcher chooses to use protecting groups and ChemDFM further details its advice. *In the dialogue, ChemDFM shows promising capabilities regarding error correction (Round 2) and detailing (Round 3) when handling real-world research scenarios.* + + +**For more examples and analysis, please refer to [our paper](https://arxiv.org/abs/2401.14818).** + +## Citation +```bibtex +@article{zhao2025developing, + title={Developing ChemDFM as a large language foundation model for chemistry}, + author={Zhao, Zihan and Ma, Da and Chen, Lu and Sun, Liangtai and Li, Zihao and Xia, Yi and Chen, Bo and Xu, Hongshen and Zhu, Zichen and Zhu, Su and others}, + journal={Cell Reports Physical Science}, + volume={6}, + number={4}, + year={2025}, + publisher={Elsevier} +} +``` + +## Disclaimer +Current version of ChemDFM may generate incorrect or misleading information. Please use it with caution and verify the results with domain experts before making any decisions based on the results. + +## Contact + +If you have any questions or further requests, please contact [Zihan Zhao](mailto:zhao_mengxin@sjtu.edu.cn) and [Lu Chen](mailto:chenlusz@sjtu.edu.cn). diff --git a/added_tokens.json b/added_tokens.json new file mode 100644 index 0000000..f37ab43 --- /dev/null +++ b/added_tokens.json @@ -0,0 +1,3 @@ +{ + "[PAD]": 39408 +} diff --git a/config.json b/config.json new file mode 100644 index 0000000..f886e26 --- /dev/null +++ b/config.json @@ -0,0 +1,29 @@ +{ + "_name_or_path": "/hpc_stor01/home/su.zhu/workspace/ckpts/chem-chinese-llama-13B-without-chem-tokens", + "architectures": [ + "LlamaForCausalLM" + ], + "attention_bias": false, + "bos_token_id": 1, + "end_token_id": 2, + "eos_token_id": 2, + "hidden_act": "silu", + "hidden_size": 5120, + "initializer_range": 0.02, + "intermediate_size": 13824, + "max_position_embeddings": 2048, + "model_type": 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