Skip to content

Commit

Permalink
Update README.md
Browse files Browse the repository at this point in the history
  • Loading branch information
Naplessss authored Oct 18, 2024
1 parent 94dd408 commit d6b72ec
Showing 1 changed file with 14 additions and 0 deletions.
14 changes: 14 additions & 0 deletions README.md
Original file line number Diff line number Diff line change
Expand Up @@ -67,8 +67,22 @@ Check this [subfolder](./unimol_docking_v2/) for more detalis.

Service of Uni-Mol Docking V2 is avaiable at https://bohrium.dp.tech/apps/unimoldockingv2

Uni-Mol2: Exploring Molecular Pretraining Model at Scale
==================================================================

<p align="center">
<img src="unimol2/figure/unimol2_arch.jpg" alt="overview" width="800" />
</p>

We present Uni-Mol2 , an innovative molecular pretraining model that leverages a two-track transformer to effectively integrate features at the atomic level, graph level, and geometry structure level. Along with this, we systematically investigate the scaling law within molecular pretraining models, characterizing the power-law correlations between validation loss and model size, dataset size, and computational resources. Consequently, we successfully scale Uni-Mol2 to 1.1 billion parameters through pretraining on 800 million conformations, making it the largest molecular pretraining model to date.

Check this [subfolder](./unimol2/) for more detalis.


News
----
**Oct 10 2024**: We release Uni-Mol2 with code, demo and pretraining weights, scales from 8.4M to 1.1B.

**Sep 26 2024**: [Uni-Mol2](https://openreview.net/forum?id=64V40K2fDv) is accepted by NeurIPS 2024, our data, code, and model weights will be released soon.

**Aug 19 2024**: Uni-Mol+ is accepted by Nature Communications, reference: [Data-driven quantum chemical property prediction leveraging 3D conformations with Uni-Mol+](https://www.nature.com/articles/s41467-024-51321-w).
Expand Down

0 comments on commit d6b72ec

Please sign in to comment.