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S2-TOMG-Bench-mini

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Instruction
stringlengths
33
130
carbon
int64
1
40
oxygen
int64
0
5
nitrogen
int64
0
5
sulfur
int64
0
5
fluorine
int64
0
5
chlorine
int64
0
5
bromine
int64
0
5
iodine
int64
0
5
phosphorus
int64
0
5
boron
int64
0
5
silicon
int64
0
5
selenium
int64
0
5
tellurium
int64
0
5
arsenic
int64
0
5
antimony
int64
0
5
bismuth
int64
0
5
polonium
int64
0
5
There is a molecule consisting of 13 carbon atoms and 2 sulfur atoms.
13
0
0
2
0
0
0
0
0
0
0
0
0
0
0
0
0
There is a molecule with 39 carbon atoms and 1 tellurium atom.
39
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
The molecule is composed of 3 carbon atoms, 3 selenium atoms, and 1 fluorine atom.
3
0
0
0
1
0
0
0
0
0
0
3
0
0
0
0
0
Please generate a molecule composed of 28 carbon atoms, 2 phosphorus atoms, 3 chlorine atoms, and 1 sulfur atom.
28
0
0
1
0
3
0
0
2
0
0
0
0
0
0
0
0
There is a molecule composed of 17 carbon atoms, 2 antimony atoms, and 1 oxygen atom.
17
1
0
0
0
0
0
0
0
0
0
0
0
0
2
0
0
There is a molecule composed of 11 carbon atoms, 2 polonium atoms, 1 chlorine atom, 3 arsenic atoms, and 5 bromine atoms.
11
0
0
0
0
1
5
0
0
0
0
0
0
3
0
0
2
The molecule consists of 12 carbon atoms and 1 nitrogen atom.
12
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
There is a molecule with 11 carbon atoms, 1 selenium atom, 2 oxygen atoms, and 4 iodine atoms.
11
2
0
0
0
0
0
4
0
0
0
1
0
0
0
0
0
Please generate a molecule composed of 21 carbon atoms and 1 oxygen atom.
21
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
Please generate a molecule with 11 carbon atoms, 1 bromine atom, 3 oxygen atoms, 2 iodine atoms, and 4 polonium atoms.
11
3
0
0
0
0
1
2
0
0
0
0
0
0
0
0
4
The molecule consists of 29 carbon atoms, 2 oxygen atoms, 1 sulfur atom, 4 silicon atoms, and 5 selenium atoms.
29
2
0
1
0
0
0
0
0
0
4
5
0
0
0
0
0
The molecule has 20 carbon atoms, 1 silicon atom, and 2 nitrogen atoms.
20
0
2
0
0
0
0
0
0
0
1
0
0
0
0
0
0
There is a molecule with 29 carbon atoms and 2 bismuth atoms.
29
0
0
0
0
0
0
0
0
0
0
0
0
0
0
2
0
Please generate a molecule with 7 carbon atoms and 1 oxygen atom.
7
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
The molecule consists of 32 carbon atoms and 2 polonium atoms.
32
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
2
There is a molecule with 21 carbon atoms, 1 boron atom, 2 iodine atoms, 5 oxygen atoms, and 3 polonium atoms.
21
5
0
0
0
0
0
2
0
1
0
0
0
0
0
0
3
There is a molecule with 12 carbon atoms, 1 nitrogen atom, 5 bromine atoms, 2 oxygen atoms, and 3 chlorine atoms.
12
2
1
0
0
3
5
0
0
0
0
0
0
0
0
0
0
There is a molecule with 10 carbon atoms and 3 iodine atoms.
10
0
0
0
0
0
0
3
0
0
0
0
0
0
0
0
0
The molecule has 13 carbon atoms, 4 silicon atoms, 2 polonium atoms, 1 selenium atom, and 3 oxygen atoms.
13
3
0
0
0
0
0
0
0
0
4
1
0
0
0
0
2
Please generate a molecule composed of 38 carbon atoms, 1 oxygen atom, and 4 selenium atoms.
38
1
0
0
0
0
0
0
0
0
0
4
0
0
0
0
0
The molecule has 32 carbon atoms and 1 oxygen atom.
32
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
Please generate a molecule consisting 7 carbon atoms, 2 nitrogen atoms, 5 selenium atoms, 1 tellurium atom, and 3 bromine atoms.
7
0
2
0
0
0
3
0
0
0
0
5
1
0
0
0
0
The molecule consists of 29 carbon atoms, 1 silicon atom, 2 sulfur atoms, and 3 oxygen atoms.
29
3
0
2
0
0
0
0
0
0
1
0
0
0
0
0
0
The molecule consists of 36 carbon atoms, 1 bismuth atom, and 3 iodine atoms.
36
0
0
0
0
0
0
3
0
0
0
0
0
0
0
1
0
Please generate a molecule consisting 30 carbon atoms and 2 phosphorus atoms.
30
0
0
0
0
0
0
0
2
0
0
0
0
0
0
0
0
Please generate a molecule composed of 12 carbon atoms.
12
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
Please generate a molecule consisting 30 carbon atoms and 1 arsenic atom.
30
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
Please generate a molecule consisting 30 carbon atoms and 1 chlorine atom.
30
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
Please generate a molecule composed of 14 carbon atoms, 4 nitrogen atoms, 1 fluorine atom, 3 phosphorus atoms, and 5 sulfur atoms.
14
0
4
5
1
0
0
0
3
0
0
0
0
0
0
0
0
Please generate a molecule consisting 9 carbon atoms.
9
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
Please generate a molecule with 23 carbon atoms.
23
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
There is a molecule consisting of 6 carbon atoms, 2 nitrogen atoms, and 1 sulfur atom.
6
0
2
1
0
0
0
0
0
0
0
0
0
0
0
0
0
Please generate a molecule composed of 35 carbon atoms, 1 silicon atom, 3 phosphorus atoms, 2 polonium atoms, and 4 sulfur atoms.
35
0
0
4
0
0
0
0
3
0
1
0
0
0
0
0
2
Please generate a molecule with 40 carbon atoms, 1 selenium atom, and 2 nitrogen atoms.
40
0
2
0
0
0
0
0
0
0
0
1
0
0
0
0
0
Please generate a molecule with 32 carbon atoms and 1 sulfur atom.
32
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
The molecule has 32 carbon atoms and 2 fluorine atoms.
32
0
0
0
2
0
0
0
0
0
0
0
0
0
0
0
0
There is a molecule consisting of 36 carbon atoms, 4 iodine atoms, 1 sulfur atom, and 3 oxygen atoms.
36
3
0
1
0
0
0
4
0
0
0
0
0
0
0
0
0
Please generate a molecule composed of 2 carbon atoms and 2 chlorine atoms.
2
0
0
0
0
2
0
0
0
0
0
0
0
0
0
0
0
There is a molecule composed of 34 carbon atoms and 2 selenium atoms.
34
0
0
0
0
0
0
0
0
0
0
2
0
0
0
0
0
The molecule consists of 39 carbon atoms, 1 iodine atom, 2 chlorine atoms, and 4 oxygen atoms.
39
4
0
0
0
2
0
1
0
0
0
0
0
0
0
0
0
There is a molecule with 30 carbon atoms, 2 sulfur atoms, and 1 oxygen atom.
30
1
0
2
0
0
0
0
0
0
0
0
0
0
0
0
0
The molecule has 14 carbon atoms, 2 bromine atoms, 1 silicon atom, and 5 oxygen atoms.
14
5
0
0
0
0
2
0
0
0
1
0
0
0
0
0
0
Please generate a molecule composed of 37 carbon atoms.
37
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
Please generate a molecule with 24 carbon atoms, 2 nitrogen atoms, 4 sulfur atoms, and 1 oxygen atom.
24
1
2
4
0
0
0
0
0
0
0
0
0
0
0
0
0
Please generate a molecule composed of 33 carbon atoms.
33
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
The molecule has 18 carbon atoms, 1 fluorine atom, 2 nitrogen atoms, and 4 arsenic atoms.
18
0
2
0
1
0
0
0
0
0
0
0
0
4
0
0
0
There is a molecule composed of 15 carbon atoms, 1 silicon atom, and 3 oxygen atoms.
15
3
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
The molecule has 32 carbon atoms and 2 tellurium atoms.
32
0
0
0
0
0
0
0
0
0
0
0
2
0
0
0
0
Please generate a molecule composed of 14 carbon atoms and 2 sulfur atoms.
14
0
0
2
0
0
0
0
0
0
0
0
0
0
0
0
0
The molecule has 22 carbon atoms and 3 sulfur atoms.
22
0
0
3
0
0
0
0
0
0
0
0
0
0
0
0
0
The molecule consists of 15 carbon atoms, 2 boron atoms, 5 oxygen atoms, and 1 bromine atom.
15
5
0
0
0
0
1
0
0
2
0
0
0
0
0
0
0
There is a molecule with 19 carbon atoms, 1 selenium atom, and 2 bismuth atoms.
19
0
0
0
0
0
0
0
0
0
0
1
0
0
0
2
0
There is a molecule consisting of 16 carbon atoms, 2 sulfur atoms, and 1 bromine atom.
16
0
0
2
0
0
1
0
0
0
0
0
0
0
0
0
0
Please generate a molecule composed of 12 carbon atoms and 1 nitrogen atom.
12
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
The molecule has 23 carbon atoms and 1 chlorine atom.
23
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
There is a molecule composed of 11 carbon atoms, 1 sulfur atom, 2 iodine atoms, 5 nitrogen atoms, and 3 oxygen atoms.
11
3
5
1
0
0
0
2
0
0
0
0
0
0
0
0
0
The molecule contains 8 carbon atoms.
8
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
Please generate a molecule consisting 29 carbon atoms, 3 antimony atoms, and 1 oxygen atom.
29
1
0
0
0
0
0
0
0
0
0
0
0
0
3
0
0
Please generate a molecule consisting 26 carbon atoms, 5 iodine atoms, 2 oxygen atoms, and 3 polonium atoms.
26
2
0
0
0
0
0
5
0
0
0
0
0
0
0
0
3
The molecule consists of 2 carbon atoms and 5 selenium atoms.
2
0
0
0
0
0
0
0
0
0
0
5
0
0
0
0
0
There is a molecule with 6 carbon atoms, 2 sulfur atoms, and 1 fluorine atom.
6
0
0
2
1
0
0
0
0
0
0
0
0
0
0
0
0
Please generate a molecule with 27 carbon atoms, 1 chlorine atom, 2 sulfur atoms, 5 bismuth atoms, and 4 iodine atoms.
27
0
0
2
0
1
0
4
0
0
0
0
0
0
0
5
0
There is a molecule with 21 carbon atoms and 1 nitrogen atom.
21
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
The molecule is composed of 23 carbon atoms, 1 oxygen atom, and 2 chlorine atoms.
23
1
0
0
0
2
0
0
0
0
0
0
0
0
0
0
0
There is a molecule consisting of 17 carbon atoms, 2 chlorine atoms, and 3 oxygen atoms.
17
3
0
0
0
2
0
0
0
0
0
0
0
0
0
0
0
Please generate a molecule composed of 9 carbon atoms and 1 oxygen atom.
9
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
The molecule contains 14 carbon atoms, 1 fluorine atom, 2 chlorine atoms, and 3 bromine atoms.
14
0
0
0
1
2
3
0
0
0
0
0
0
0
0
0
0
The molecule contains 35 carbon atoms, 1 nitrogen atom, and 3 polonium atoms.
35
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
3
The molecule contains 19 carbon atoms, 1 bismuth atom, 2 nitrogen atoms, and 4 oxygen atoms.
19
4
2
0
0
0
0
0
0
0
0
0
0
0
0
1
0
Please generate a molecule consisting 18 carbon atoms and 2 silicon atoms.
18
0
0
0
0
0
0
0
0
0
2
0
0
0
0
0
0
The molecule is composed of 12 carbon atoms and 4 bismuth atoms.
12
0
0
0
0
0
0
0
0
0
0
0
0
0
0
4
0
The molecule contains 28 carbon atoms and 1 sulfur atom.
28
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
There is a molecule consisting of 32 carbon atoms and 1 oxygen atom.
32
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
Please generate a molecule composed of 9 carbon atoms.
9
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
Please generate a molecule composed of 12 carbon atoms and 1 oxygen atom.
12
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
There is a molecule with 30 carbon atoms, 2 bromine atoms, 1 boron atom, and 3 sulfur atoms.
30
0
0
3
0
0
2
0
0
1
0
0
0
0
0
0
0
The molecule consists of 26 carbon atoms, 1 iodine atom, and 2 phosphorus atoms.
26
0
0
0
0
0
0
1
2
0
0
0
0
0
0
0
0
The molecule contains 7 carbon atoms, 2 iodine atoms, and 1 fluorine atom.
7
0
0
0
1
0
0
2
0
0
0
0
0
0
0
0
0
The molecule has 30 carbon atoms and 2 oxygen atoms.
30
2
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
There is a molecule with 37 carbon atoms and 2 nitrogen atoms.
37
0
2
0
0
0
0
0
0
0
0
0
0
0
0
0
0
The molecule contains 5 carbon atoms, 1 chlorine atom, and 3 sulfur atoms.
5
0
0
3
0
1
0
0
0
0
0
0
0
0
0
0
0
The molecule consists of 27 carbon atoms, 1 arsenic atom, 5 nitrogen atoms, and 4 bismuth atoms.
27
0
5
0
0
0
0
0
0
0
0
0
0
1
0
4
0
Please generate a molecule with 38 carbon atoms, 1 nitrogen atom, and 2 selenium atoms.
38
0
1
0
0
0
0
0
0
0
0
2
0
0
0
0
0
Please generate a molecule consisting 27 carbon atoms.
27
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
Please generate a molecule with 3 carbon atoms and 1 chlorine atom.
3
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
The molecule contains 12 carbon atoms and 1 tellurium atom.
12
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
The molecule consists of 32 carbon atoms and 1 selenium atom.
32
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
Please generate a molecule consisting 33 carbon atoms.
33
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
The molecule has 4 carbon atoms and 1 chlorine atom.
4
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
There is a molecule consisting of 38 carbon atoms and 4 phosphorus atoms.
38
0
0
0
0
0
0
0
4
0
0
0
0
0
0
0
0
There is a molecule with 15 carbon atoms and 1 bismuth atom.
15
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
There is a molecule consisting of 29 carbon atoms.
29
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
There is a molecule consisting of 30 carbon atoms.
30
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
The molecule contains 9 carbon atoms.
9
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
There is a molecule with 27 carbon atoms, 2 oxygen atoms, and 1 iodine atom.
27
2
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
Please generate a molecule consisting 21 carbon atoms, 1 oxygen atom, and 2 polonium atoms.
21
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
2
The molecule has 23 carbon atoms and 1 phosphorus atom.
23
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
The molecule consists of 27 carbon atoms and 2 sulfur atoms.
27
0
0
2
0
0
0
0
0
0
0
0
0
0
0
0
0
There is a molecule consisting of 5 carbon atoms, 1 bismuth atom, 3 oxygen atoms, 4 antimony atoms, and 5 nitrogen atoms.
5
3
5
0
0
0
0
0
0
0
0
0
0
0
4
1
0
The molecule contains 22 carbon atoms.
22
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
End of preview. Expand in Data Studio

S^2-Bench Dataset (TOMG) (mini version, 4.5k entries)

Official Huggingface Datasets for S^2-Bench: "Speak-to-Structure: Evaluating LLMs in Open-domain Natural Language-Driven Molecule Generation"

Please refer to our Github Repo for more usage and useful information.

This mini version offers a choice for researchers with limited resources.

Configurations

Each configuration represents a different task:

  • MolCustom_AtomNum: Molecular customized generation by atom number
  • MolCustom_BondNum: Molecular customized generation by bond number
  • MolCustom_FunctionalGroup: Molecular customized generation by functional group
  • MolEdit_AddComponent: Molecular editing - adding components
  • MolEdit_SubComponent: Molecular editing - substituting components
  • MolEdit_DelComponent: Molecular editing - deleting components
  • MolOpt_LogP: Molecular optimization for LogP
  • MolOpt_MR: Molecular optimization for MR
  • MolOpt_QED: Molecular optimization for QED

Usage 

from datasets import load_dataset

# Load a specific configuration
dataset = load_dataset("phenixace/S2-TOMG-Bench-mini", "MolCustom_AtomNum")

# Or load all configurations
configs = ["MolCustom_AtomNum", "MolCustom_BondNum", "MolCustom_FunctionalGroup",
           "MolEdit_AddComponent", "MolEdit_SubComponent", "MolEdit_DelComponent",
           "MolOpt_LogP", "MolOpt_MR", "MolOpt_QED"]

datasets = {config: load_dataset("phenixace/S2-TOMG-Bench-mini", config) for config in configs}

Citation

If you use our data, please cite us in the format below:

@article{li2024speak,
  title={Speak-to-Structure: Evaluating LLMs in Open-domain Natural Language-Driven Molecule Generation},
  author={Li, Jiatong and Li, Junxian and Liu, Yunqing and Zheng, Changmeng and Wei, Xiaoyong and Zhou, Dongzhan and Li, Qing},
  journal={arXiv preprint arXiv:2412.14642v3},
  year={2024}
}

OpenMolIns

The instruction tuning datasets are also available at Hugging Face Datasets:

  1. OpenMolIns-light
  2. OpenMolIns-small
  3. OpenMolIns-medium
  4. OpenMolIns-large
  5. OpenMolIns-xlarge
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Paper for phenixace/S2-TOMG-Bench-mini