eduardosoares99 commited on
Commit
d9c3e6f
1 Parent(s): 0107b40

Update README.md

Browse files
Files changed (1) hide show
  1. README.md +4 -4
README.md CHANGED
@@ -22,11 +22,11 @@ This repository provides PyTorch source code associated with our publication, "A
22
 
23
  Paper: [Arxiv Link](https://github.com/IBM/materials/blob/main/smi-ted/paper/smi_ted_preprint.pdf)
24
 
25
- For model weights contact: [email protected] or [email protected] .
26
 
27
  ## Introduction
28
 
29
- We present a large encoder-decoder chemical foundation model, SMILES-based Transformer Encoder-Decoder (SMI-TED), pre-trained on a curated dataset of 91 million SMILES samples sourced from PubChem, equivalent to 4 billion molecular tokens. SMI-TED supports various complex tasks, including quantum property prediction, with two main variants ($289M$ and $8 \times 289M$). Our experiments across multiple benchmark datasets demonstrate state-of-the-art performance for various tasks. For model weights contact: [email protected] or [email protected] .
30
 
31
  ## Table of Contents
32
 
@@ -44,7 +44,7 @@ We present a large encoder-decoder chemical foundation model, SMILES-based Trans
44
 
45
  ### Pretrained Models and Training Logs
46
 
47
- We provide checkpoints of the SMI-TED model pre-trained on a dataset of ~91M molecules curated from PubChem. The pre-trained model shows competitive performance on classification and regression benchmarks from MoleculeNet. For model weights contact: [email protected] or [email protected] .
48
 
49
  Add the SMI-TED `pre-trained weights.pt` to the `inference/` or `finetune/` directory according to your needs. The directory structure should look like the following:
50
 
@@ -126,7 +126,7 @@ Finetuning training/checkpointing resources will be available in directories nam
126
 
127
  ## Feature Extraction
128
 
129
- The example notebook [smi_ted_encoder_decoder_example.ipynb](https://github.com/IBM/materials/blob/main/smi-ted/notebooks/smi_ted_encoder_decoder_example.ipynb) contains code to load checkpoint files and use the pre-trained model for encoder and decoder tasks. It also includes examples of classification and regression tasks. For model weights contact: [email protected] or [email protected].
130
 
131
  To load smi-ted, you can simply use:
132
 
 
22
 
23
  Paper: [Arxiv Link](https://github.com/IBM/materials/blob/main/smi-ted/paper/smi_ted_preprint.pdf)
24
 
25
+ For more information contact: [email protected] or [email protected].
26
 
27
  ## Introduction
28
 
29
+ We present a large encoder-decoder chemical foundation model, SMILES-based Transformer Encoder-Decoder (SMI-TED), pre-trained on a curated dataset of 91 million SMILES samples sourced from PubChem, equivalent to 4 billion molecular tokens. SMI-TED supports various complex tasks, including quantum property prediction, with two main variants ($289M$ and $8 \times 289M$). Our experiments across multiple benchmark datasets demonstrate state-of-the-art performance for various tasks. For more information contact: [email protected] or [email protected].
30
 
31
  ## Table of Contents
32
 
 
44
 
45
  ### Pretrained Models and Training Logs
46
 
47
+ We provide checkpoints of the SMI-TED model pre-trained on a dataset of ~91M molecules curated from PubChem. The pre-trained model shows competitive performance on classification and regression benchmarks from MoleculeNet.
48
 
49
  Add the SMI-TED `pre-trained weights.pt` to the `inference/` or `finetune/` directory according to your needs. The directory structure should look like the following:
50
 
 
126
 
127
  ## Feature Extraction
128
 
129
+ The example notebook [smi_ted_encoder_decoder_example.ipynb](https://github.com/IBM/materials/blob/main/smi-ted/notebooks/smi_ted_encoder_decoder_example.ipynb) contains code to load checkpoint files and use the pre-trained model for encoder and decoder tasks. It also includes examples of classification and regression tasks.
130
 
131
  To load smi-ted, you can simply use:
132