update model weight (#223)

Co-authored-by: zhougm <[email protected]>
deepmodeling · May 20, 2024 · 015639b · 015639b
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diff --git a/unimol_docking_v2/README.md b/unimol_docking_v2/README.md
@@ -7,3 +7,24 @@ Dependencies
  - [Uni-Core](https://github.com/dptech-corp/Uni-Core), check its [Installation Documentation](https://github.com/dptech-corp/Uni-Core#installation).
  - rdkit==2022.9.3, install via `pip install rdkit-pypi==2022.9.3 -i https://pypi.tuna.tsinghua.edu.cn/simple/ --trusted-host pypi.tuna.tsinghua.edu.cn`
   - biopandas==0.4.1, install via `pip install biopandas`
+
+
+Model weights
+----------------------------------
+
+| Model                     | File Size  |Update Date | Download Link                                                | 
+|--------------------------|------------| ------------|--------------------------------------------------------------|
+| unimol docking v2       | 464MB   | May 17 2024 |https://www.dropbox.com/scl/fi/sfhrtx1tjprce18wbvmdr/unimol_docking_v2_240517.pt?rlkey=5zg7bh150kcinalrqdhzmyyoo&st=n6j0nt6c&dl=0                |
+
+
+Results
+----------------------------------
+|< 2.0 Å RMSD(% )      | PoseBusters (N=428) | Astex (N=85) | 
+|--------|----|----|   
+| DeepDock | 17.8 | 34.12 |
+| DiffDock        |  37.9 |71.76  |
+| UMol |   45| - | 
+| Vina      |  52.3  | 57.65 | 
+| Uni-Mol Docking     |  58.9 | 82.35 | 
+| AlphaFold latest     |  73.6 | - |
+| **Uni-Mol Docking V2**   |  **77.6** | **95.29**|
diff --git a/unimol_docking_v2/docker/Dockerfile b/unimol_docking_v2/docker/Dockerfile
@@ -1,4 +1,4 @@
-FROM dptechnology/unicore:0.0.1-pytorch1.11.0-cuda11.3
+FROM dptechnology/unicore:latest-pytorch1.12.1-cuda11.6-rdma
 
 RUN pip install rdkit-pypi==2022.9.3
 RUN pip install biopandas

diff --git a/unimol_docking_v2/unimol/scripts/train.sh → unimol_docking_v2/train.sh b/unimol_docking_v2/unimol/scripts/train.sh → unimol_docking_v2/train.sh
@@ -15,7 +15,7 @@ recycling=4
 
 export NCCL_ASYNC_ERROR_HANDLING=1
 export OMP_NUM_THREADS=1
-python -m torch.distributed.launch --nproc_per_node=$n_gpu --master_port=$MASTER_PORT $(which unicore-train) --user-dir ../../unimol $data_path --train-subset train --valid-subset valid \
+python -m torch.distributed.launch --nproc_per_node=$n_gpu --master_port=$MASTER_PORT $(which unicore-train) --user-dir ./unimol $data_path --train-subset train --valid-subset valid \
        --num-workers 8 --ddp-backend=c10d \
        --task docking_pose_v2 --loss docking_pose_v2 --arch docking_pose_v2  \
        --optimizer adam --adam-betas '(0.9, 0.99)' --adam-eps 1e-6 --clip-norm 1.0 \