natelgrw commited on
Commit
5c97bc0
·
verified ·
1 Parent(s): 65a7814

Update README.md

Browse files
Files changed (1) hide show
  1. README.md +8 -8
README.md CHANGED
@@ -2,23 +2,23 @@
2
  license: mit
3
  ---
4
 
5
- ## 〰️ AMAX-1: A Benchmark Dataset for UV-Vis Lambda Max Prediction in LC-MS
6
 
7
- AMAX-1 is an open source dataset designed to assist machine learning models in small molecule UV-Vis absorption maxima (λ<sub>max</sub>) prediction and LC-MS compound characterization workflows.
8
 
9
  This dataset is actively expanding with new experimental retention time values from the Coley Research Group at MIT, ensuring it remains a growing resource for optical property prediction.
10
 
11
- Additionally, AMAX-1 includes ```.smi``` lists of 22,418 unique compounds and 356 unique solvents in the dataset for chemical descriptor calculations.
12
 
13
- AMAX-1 is designed for use in:
14
 
15
  - Estimating retention times for new compound–environment combinations
16
  - Aiding in peak assignment in LC-MS method development
17
  - Training ML models for retention time prediction under specific conditions
18
 
19
- ## 📈 The AMAX-1 Dataset
20
 
21
- The AMAX-1 dataset contains:
22
 
23
  - 40,016 unique molecule–environment combinations, the largest singular LC-MS retention time dataset of its kind to date
24
  - Experimentally measured λ<sub>max</sub> values in nm, curated from public datasets, benchmark papers, and literature
@@ -33,10 +33,10 @@ If you use this code in a project, please cite the following:
33
 
34
  ```
35
  @dataset{natelgrwamax1dataset,
36
- title={AMAX-1: A Benchmark Dataset for UV-Vis Lambda Max Prediction in LC-MS},
37
  author={Leung, Nathan},
38
  institution={Coley Research Group @ MIT}
39
  year={2025},
40
- howpublished={\url{https://huggingface.co/datasets/natelgrw/AMAX-1}}
41
  }
42
  ```
 
2
  license: mit
3
  ---
4
 
5
+ ## 〰️ AMAX: A Benchmark Dataset for UV-Vis Lambda Max Prediction in LC-MS
6
 
7
+ AMAX is an open source dataset designed to assist machine learning models in small molecule UV-Vis absorption maxima (λ<sub>max</sub>) prediction and LC-MS compound characterization workflows.
8
 
9
  This dataset is actively expanding with new experimental retention time values from the Coley Research Group at MIT, ensuring it remains a growing resource for optical property prediction.
10
 
11
+ Additionally, AMAX includes ```.smi``` lists of 22,418 unique compounds and 356 unique solvents in the dataset for chemical descriptor calculations.
12
 
13
+ AMAX is designed for use in:
14
 
15
  - Estimating retention times for new compound–environment combinations
16
  - Aiding in peak assignment in LC-MS method development
17
  - Training ML models for retention time prediction under specific conditions
18
 
19
+ ## 📈 The AMAX Dataset
20
 
21
+ The AMAX dataset contains:
22
 
23
  - 40,016 unique molecule–environment combinations, the largest singular LC-MS retention time dataset of its kind to date
24
  - Experimentally measured λ<sub>max</sub> values in nm, curated from public datasets, benchmark papers, and literature
 
33
 
34
  ```
35
  @dataset{natelgrwamax1dataset,
36
+ title={AMAX: A Benchmark Dataset for UV-Vis Lambda Max Prediction in LC-MS},
37
  author={Leung, Nathan},
38
  institution={Coley Research Group @ MIT}
39
  year={2025},
40
+ howpublished={\url{https://huggingface.co/datasets/natelgrw/AMAX}}
41
  }
42
  ```