Superior Molecular Representations from Intermediate Encoder Layers

This work was accepted at NeurIPS 2025 AI4Mat workshop & Best Paper at ICML 2025 NewInML workshop

Slides and poster: drive folder

For 3D conformers data: drive folder

Name		Name	Last commit message	Last commit date
Latest commit History 8 Commits
external_repos		external_repos
figs		figs
finetune_notebooks		finetune_notebooks
get_embedding_notebooks		get_embedding_notebooks
input_data		input_data
results		results
.gitignore		.gitignore
LICENSE		LICENSE
README.md		README.md
get_tdc.ipynb		get_tdc.ipynb
utils.py		utils.py