初始化项目，由ModelHub XC社区提供模型

Model: ddidacus/smolgen-pubchem-46M-base
Source: Original Platform

.gitattributes

@@ -0,0 +1,35 @@
+*.7z filter=lfs diff=lfs merge=lfs -text
+*.arrow filter=lfs diff=lfs merge=lfs -text
+*.bin filter=lfs diff=lfs merge=lfs -text
+*.bz2 filter=lfs diff=lfs merge=lfs -text
+*.ckpt 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
+*.mlmodel filter=lfs diff=lfs merge=lfs -text
+*.model filter=lfs diff=lfs merge=lfs -text
+*.msgpack filter=lfs diff=lfs merge=lfs -text
+*.npy filter=lfs diff=lfs merge=lfs -text
+*.npz 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
+*.pickle filter=lfs diff=lfs merge=lfs -text
+*.pkl 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
+*.safetensors filter=lfs diff=lfs merge=lfs -text
+saved_model/**/* filter=lfs diff=lfs merge=lfs -text
+*.tar.* 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
+*.wasm filter=lfs diff=lfs merge=lfs -text
+*.xz filter=lfs diff=lfs merge=lfs -text
+*.zip filter=lfs diff=lfs merge=lfs -text
+*.zst filter=lfs diff=lfs merge=lfs -text
+*tfevents* filter=lfs diff=lfs merge=lfs -text

README.md

@@ -0,0 +1,62 @@
+---
+library_name: transformers
+tags:
+  - chemistry
+  - drug-discovery
+  - molecule-generation
+  - smiles
+---
+
+# smolgen-pubchem-46M-base
+
+A 46M-parameter causal language model for de novo molecule generation trained on SMILES strings from PubChem.
+
+## Training Data
+
+The model was pretrained on ~40 million molecules sourced from PubChem and filtered by:
+- **Heavy atom count**: only drug-like size molecules retained
+- **Structure alerts**: compounds flagged by common medicinal chemistry filters removed
+- **Salt removal**: only the largest fragment of each compound kept
+
+## Model Architecture
+
+Decoder-only Transformer (LlamaForCausalLM) with grouped-query attention (GQA):
+
+| Parameter | Value |
+|---|---|
+| Hidden size | 576 |
+| Intermediate size | 1536 |
+| Layers | 13 |
+| Attention heads | 9 (3 KV heads) |
+| Max sequence length | 8192 |
+| Vocabulary size | 36 |
+
+## Tokenizer
+
+This model uses the **REINVENT4 tokenizer** — a chemistry-aware tokenizer that splits SMILES strings based on a hand-crafted regex covering atoms, bonds, ring closures, branches, and bracket atoms. The vocabulary has 36 tokens.
+
+## Usage
+
+Pass an empty string to prompt the model to generate novel SMILES from scratch:
+
+```python
+from transformers import AutoModelForCausalLM, PreTrainedTokenizerFast
+
+model = AutoModelForCausalLM.from_pretrained("ddidacus/smolgen-pubchem-46M-base")
+tokenizer = PreTrainedTokenizerFast.from_pretrained("ddidacus/smolgen-pubchem-46M-base")
+
+inputs = tokenizer("", return_tensors="pt")
+
+outputs = model.generate(
+    **inputs,
+    max_new_tokens=128,
+    do_sample=True,
+    temperature=1.0,
+    num_return_sequences=10,
+    eos_token_id=tokenizer.eos_token_id,
+    pad_token_id=tokenizer.pad_token_id,
+)
+
+smiles_list = tokenizer.batch_decode(outputs, skip_special_tokens=True)
+print(smiles_list)
+```

config.json

@@ -0,0 +1,32 @@
+{
+  "architectures": [
+    "LlamaForCausalLM"
+  ],
+  "attention_bias": false,
+  "attention_dropout": 0.0,
+  "bos_token_id": 35,
+  "dtype": "bfloat16",
+  "eos_token_id": 34,
+  "head_dim": 64,
+  "hidden_act": "silu",
+  "hidden_size": 576,
+  "initializer_range": 0.041666666666666664,
+  "intermediate_size": 1536,
+  "is_llama_config": true,
+  "max_position_embeddings": 8192,
+  "mlp_bias": false,
+  "model_type": "llama",
+  "num_attention_heads": 9,
+  "num_hidden_layers": 13,
+  "num_key_value_heads": 3,
+  "pad_token_id": 33,
+  "pretraining_tp": 1,
+  "rms_norm_eps": 1e-05,
+  "rope_interleaved": false,
+  "rope_scaling": null,
+  "rope_theta": 100000,
+  "tie_word_embeddings": true,
+  "transformers_version": "4.57.1",
+  "use_cache": true,
+  "vocab_size": 36
+}

generation_config.json

@@ -0,0 +1,9 @@
+{
+  "_from_model_config": true,
+  "bos_token_id": 35,
+  "eos_token_id": [
+    34
+  ],
+  "pad_token_id": 33,
+  "transformers_version": "4.57.1"
+}

model.safetensors

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:6c4a2d60ea7fe19b2b551584af90293c7238a9ce06b181eefb58def0ea956ff3
+size 92098208

special_tokens_map.json

@@ -0,0 +1,23 @@
+{
+  "bos_token": {
+    "content": "[BOS]",
+    "lstrip": false,
+    "normalized": false,
+    "rstrip": false,
+    "single_word": false
+  },
+  "eos_token": {
+    "content": "[EOS]",
+    "lstrip": false,
+    "normalized": false,
+    "rstrip": false,
+    "single_word": false
+  },
+  "pad_token": {
+    "content": "[PAD]",
+    "lstrip": false,
+    "normalized": false,
+    "rstrip": false,
+    "single_word": false
+  }
+}

tokenizer.json

@@ -0,0 +1,88 @@
+{
+  "version": "1.0",
+  "truncation": null,
+  "padding": null,
+  "added_tokens": [
+    {
+      "id": 33,
+      "content": "[PAD]",
+      "single_word": false,
+      "lstrip": false,
+      "rstrip": false,
+      "normalized": false,
+      "special": true
+    },
+    {
+      "id": 34,
+      "content": "[EOS]",
+      "single_word": false,
+      "lstrip": false,
+      "rstrip": false,
+      "normalized": false,
+      "special": true
+    },
+    {
+      "id": 35,
+      "content": "[BOS]",
+      "single_word": false,
+      "lstrip": false,
+      "rstrip": false,
+      "normalized": false,
+      "special": true
+    }
+  ],
+  "normalizer": null,
+  "pre_tokenizer": {
+    "type": "Split",
+    "pattern": {
+      "Regex": "(\\[[^\\]]+]|Br?|Cl?|N|O|S|P|F|I|b|c|n|o|s|p|\\(|\\)|\\.|=|#|\\+|\\/|:|@|\\?|>|\\*|\\$|%[0-9]{2}|[0-9])"
+    },
+    "behavior": "Isolated",
+    "invert": false
+  },
+  "post_processor": null,
+  "decoder": {
+    "type": "Fuse"
+  },
+  "model": {
+    "type": "WordPiece",
+    "unk_token": "[UNK]",
+    "continuing_subword_prefix": "##",
+    "max_input_chars_per_word": 100,
+    "vocab": {
+      "#": 0,
+      "=": 1,
+      "-": 2,
+      "(": 3,
+      ")": 4,
+      "1": 5,
+      "2": 6,
+      "3": 7,
+      "4": 8,
+      "5": 9,
+      "6": 10,
+      "7": 11,
+      "8": 12,
+      "9": 13,
+      "%10": 14,
+      "Br": 15,
+      "C": 16,
+      "Cl": 17,
+      "F": 18,
+      "N": 19,
+      "O": 20,
+      "S": 21,
+      "[N+]": 22,
+      "[N-]": 23,
+      "[O-]": 24,
+      "[S+]": 25,
+      "[n+]": 26,
+      "[nH]": 27,
+      "c": 28,
+      "n": 29,
+      "o": 30,
+      "s": 31,
+      "[UNK]": 32
+    }
+  }
+}

tokenizer_config.json

@@ -0,0 +1,36 @@
+{
+  "added_tokens_decoder": {
+    "33": {
+      "content": "[PAD]",
+      "lstrip": false,
+      "normalized": false,
+      "rstrip": false,
+      "single_word": false,
+      "special": true
+    },
+    "34": {
+      "content": "[EOS]",
+      "lstrip": false,
+      "normalized": false,
+      "rstrip": false,
+      "single_word": false,
+      "special": true
+    },
+    "35": {
+      "content": "[BOS]",
+      "lstrip": false,
+      "normalized": false,
+      "rstrip": false,
+      "single_word": false,
+      "special": true
+    }
+  },
+  "bos_token": "[BOS]",
+  "clean_up_tokenization_spaces": false,
+  "eos_token": "[EOS]",
+  "extra_special_tokens": {},
+  "model_max_length": 1000000000000000019884624838656,
+  "pad_token": "[PAD]",
+  "tokenizer_class": "PreTrainedTokenizerFast",
+  "unk_token": "[UNK]"
+}

training_args.bin

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:2b8ce13bf8737609791db6f67cc04739574ce8c497c18d379481ca5ebb4d6db3
+size 6289