diff --git a/README.md b/README.md index 5d16c47..ba05c0c 100644 --- a/README.md +++ b/README.md @@ -9,18 +9,16 @@ Welcome to the official repository for the Uni-Mol series methods! | Fold | In Short | Description | |------------------------|---------------------------|-------------| -| [Uni-Mol](./unimol/) | Molecule Representation Framework | Uni-Mol is a universal 3D molecular representation learning framework designed for various downstreams tasks. You can use Uni-Mol in various molecule related tasks, including molecule property prediction, binding pose prediction etc. Released with [Zhou et al. 2022](https://openreview.net/forum?id=6K2RM6wVqKu) (ICLR 2023 version).| -| [Uni-Mol+](./unimol_plus/) | Molecule Quantumn Chemical Modeling | Un-Mol+ is design for molecule quantumn chemical property prediction, and ranks the 1st in two well-known benchmarks, OGB-LSC and OC20. You can use Uni-Mol+ in molecule geometry related tasks, such as conformation generation and optimization, quantumn property prediction. Released with [Lu et al. 2023](https://arxiv.org/pdf/2303.16982) (Nat Comm, Aug 2024). | -| [Uni-Mol Tools](./unimol_tools/) | Molecule Property Prediction Tools | Uni-Mol tools is a easy-use wrappers for automatic property prediction, representation with Uni-Mol. You can install with `pip install unimol-tools`. Released with [Gao et al. 2023](https://arxiv.org/pdf/2304.12239). (Arixv, Apr 2023).| -| [Uni-Mol Docking](./unimol_docking_v2/) | Protein Ligand Docking Tools | Uni-Mol Docking achieves industry-leading performance in complex structure prediction, comparable to AlphaFold3. You can use Uni-Mol Docking for target docking with given pockets. Released with [E Alcaide et al. 2024](https://arxiv.org/pdf/2405.11769). (Arixv, May 2024).| +| [Uni-Mol](./unimol/) | Molecule Representation Framework | Uni-Mol is a universal 3D molecular representation learning framework designed for various downstreams tasks. You can use Uni-Mol in various molecule related tasks, including molecule property prediction, binding pose prediction etc. Released with [Zhou et al. 2022](https://openreview.net/forum?id=6K2RM6wVqKu) (ICLR 2023).| +| [Uni-Mol+](./unimol_plus/) | Molecule Quantumn Chemical Modeling | Un-Mol+ is design for molecule quantumn chemical property prediction, and ranks the 1st in two well-known benchmarks, OGB-LSC and OC20. You can use Uni-Mol+ in molecule geometry related tasks, such as conformation generation and optimization, quantumn property prediction. Released with [Lu et al. 2023](https://www.nature.com/articles/s41467-024-51321-w) (Nat Comm, Aug 2024). | +| [Uni-Mol Tools](./unimol_tools/) | Molecule Property Prediction Tools | Uni-Mol tools is a easy-use wrappers for automatic property prediction, representation with Uni-Mol. You can install with `pip install unimol-tools`. Released with [Gao et al. 2023](https://arxiv.org/pdf/2304.12239). (Arixv Report, Apr 2023).| +| [Uni-Mol Docking](./unimol_docking_v2/) | Protein Ligand Docking Tools | Uni-Mol Docking achieves industry-leading performance in complex structure prediction, comparable to AlphaFold3. You can use Uni-Mol Docking for target docking with given pockets. Released with [E Alcaide et al. 2024](https://arxiv.org/pdf/2405.11769). (Arixv Report, May 2024).| Uni-Mol: A Universal 3D Molecular Representation Learning Framework ------------------------------------------------------------------- -[[Paper](https://openreview.net/forum?id=6K2RM6wVqKu)], [[Uni-Mol Docking Colab](https://colab.research.google.com/github/deepmodeling/Uni-Mol/blob/main/unimol/notebooks/unimol_binding_pose_demo.ipynb)] - -Authors: Gengmo Zhou, Zhifeng Gao, Qiankun Ding, Hang Zheng, Hongteng Xu, Zhewei Wei, Linfeng Zhang, Guolin Ke +[[Paper](https://openreview.net/forum?id=6K2RM6wVqKu)], [[Uni-Mol Property Prediction Service](https://bohrium.dp.tech/apps/qsar-web-new)],[[Uni-Mol Docking Service](https://bohrium.dp.tech/apps/unimoldockingv2)]
Schematic illustration of the Uni-Mol framework
@@ -70,6 +68,10 @@ Service of Uni-Mol Docking V2 is avaiable at https://bohrium.dp.tech/apps/unimol News ---- +**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). + +**Jul 1 2024**: We release [Uni-Mol2 arxiv report](https://arxiv.org/pdf/2406.14969), the largest molecular pretraining model to date with 1.1B parameters through pretraining on 800M conformations. + **May 20 2024**: We release Uni-Mol Docking V2, including data, model and weight. **Jul 7 2023**: We update a new version of Uni-Mol+, including the model setting for OC20 and a better performance on PCQM4MV2.