ncfrey commited on
Commit
f59e416
·
1 Parent(s): bf0c517

Update README.md

Browse files
Files changed (1) hide show
  1. README.md +20 -7
README.md CHANGED
@@ -2,30 +2,43 @@
2
  tags:
3
  - chemistry
4
  ---
5
-
6
  # ChemGPT 4.7M
 
7
 
8
  ## Model description
 
9
 
10
  ## Intended uses & limitations
11
 
12
  ### How to use
13
-
14
 
15
  ### Limitations and bias
16
-
17
 
18
  ## Training data
19
-
20
 
21
  ## Training procedure
22
 
23
  ### Preprocessing
 
24
 
25
 
26
  ### Pretraining
27
-
28
- ## Evaluation results
29
-
30
 
31
  ### BibTeX entry and citation info
 
 
 
 
 
 
 
 
 
 
 
 
 
2
  tags:
3
  - chemistry
4
  ---
5
+ '
6
  # ChemGPT 4.7M
7
+ ChemGPT is based on the GPT-Neo model and was introduced in the paper [Neural Scaling of Deep Chemical Models](https://chemrxiv.org/engage/chemrxiv/article-details/627bddd544bdd532395fb4b5).
8
 
9
  ## Model description
10
+ ChemGPT is a transformers model for generative molecular modeling, which was pretrained on the PubChem10M dataset.
11
 
12
  ## Intended uses & limitations
13
 
14
  ### How to use
15
+ You can use this model directly from the 🤗/transformers library.
16
 
17
  ### Limitations and bias
18
+ This model was trained on a subset of molecules from PubChem. You can use this model to generate molecules, but it is mostly intended to be used for investigations of the effects of pre-training and fine-tuning on downstream datasets.
19
 
20
  ## Training data
21
+ PubChem10M, a dataset of SMILES strings from PubChem, available via [DeepChem](https://deepchemdata.s3-us-west-1.amazonaws.com/datasets/pubchem_10m.txt.zip).
22
 
23
  ## Training procedure
24
 
25
  ### Preprocessing
26
+ SMILES strings were converted to SELFIES using version 1.0.4 of the SELFIES library.
27
 
28
 
29
  ### Pretraining
30
+ See code in the [LitMatter repository](https://github.com/ncfrey/litmatter/blob/main/lit_models/lit_chemgpt.py).
 
 
31
 
32
  ### BibTeX entry and citation info
33
+ ```
34
+ @article{frey_soklaski_axelrod_samsi_gomez-bombarelli_coley_gadepally_2022,
35
+ place={Cambridge}, title={Neural Scaling of Deep Chemical Models},
36
+ DOI={10.26434/chemrxiv-2022-3s512}, journal={ChemRxiv}, publisher={Cambridge Open Engage},
37
+ author={Frey, Nathan and Soklaski, Ryan and Axelrod, Simon and Samsi, Siddharth and Gomez-Bombarelli, Rafael and Coley, Connor and Gadepally, Vijay},
38
+ year={2022}} This content is a preprint and has not been peer-reviewed.
39
+ ```
40
+
41
+ ```
42
+ Frey, Nathan, Ryan Soklaski, Simon Axelrod, Siddharth Samsi, Rafael Gomez-Bombarelli, Connor Coley, and Vijay Gadepally.
43
+ "Neural Scaling of Deep Chemical Models." ChemRxiv (2022). Print. This content is a preprint and has not been peer-reviewed.
44
+ ```