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Dataset card with named configs

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  1. README.md +6 -9
README.md CHANGED
@@ -54,26 +54,23 @@ IRexp is the largest **openly redistributable** collection of **experimental inf
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  ```python
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  from datasets import load_dataset
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- # Full structure-linked corpus (43,060 records)
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- ds = load_dataset("ilkhamfy/IRexp", data_files="data/irexp_resolved.jsonl.gz", split="train")
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  row = ds[0]
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  print(row["ir_bands_cm-1"][:5], row["smiles"][:40])
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  ```
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- For **fine-tuning without benchmark leakage**, use `train_no_bench.jsonl.gz` (not the legacy `irexp_release/train.jsonl.gz`, which overlaps 117/200 benchmark compounds):
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  ```python
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- ds = load_dataset("ilkhamfy/IRexp", data_files="data/train_no_bench.jsonl.gz", split="train")
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  ```
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- Or clone the GitHub repo / Zenodo deposit and read locally:
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  ```python
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- import gzip, json
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-
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- with gzip.open("irexp_resolved.jsonl.gz", "rt") as f:
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- row = json.loads(f.readline())
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  ```
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  ## Record schema
 
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  ```python
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  from datasets import load_dataset
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+ # Structure-linked corpus (43,060 records)
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+ ds = load_dataset("ilkhamfy/IRexp", "resolved", split="train")
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  row = ds[0]
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  print(row["ir_bands_cm-1"][:5], row["smiles"][:40])
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  ```
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+ For **fine-tuning without benchmark leakage**, use the `train_no_bench` config:
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  ```python
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+ ds = load_dataset("ilkhamfy/IRexp", "train_no_bench", split="train")
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  ```
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+ Or load a file path directly:
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  ```python
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+ ds = load_dataset("ilkhamfy/IRexp", data_files="data/train_no_bench.jsonl.gz", split="train")
 
 
 
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  ```
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  ## Record schema