diff --git a/distributional_graphormer/protein-ligand/src/examples/diffusion/train_cli.sh b/distributional_graphormer/protein-ligand/src/examples/diffusion/train_cli.sh new file mode 100644 index 0000000..8e9ebe1 --- /dev/null +++ b/distributional_graphormer/protein-ligand/src/examples/diffusion/train_cli.sh @@ -0,0 +1,28 @@ +fairseq-train --user-dir ./graphormer --ddp-backend legacy_ddp --task graph_diffusion \ + --criterion difussion_loss --arch graphormer_diff_base \ + --data-path ./dataset/16sys_db \ + --num-workers 1 \ + --optimizer adam --adam-betas '(0.9, 0.98)' \ + --lr 0 --weight-decay 1e-3 \ + --clip-norm 10.0 \ + --lr-scheduler polynomial_decay \ + --max-epoch 1 \ + --warmup-updates 1000 --total-num-update 10000 \ + --batch-size 16 \ + --train-subset 'placeholder' \ + --valid-subset 'test_md' \ + --validate-interval 1 \ + --save-interval 5 \ + --num-diffusion-timesteps 500 \ + --diffusion-sampling 'ddpm' \ + --ddim-steps 500 \ + --diffusion-beta-schedule 'sigmoid' \ + --diffusion-layer-add-time-emb \ + --diffusion-layer-proj-time-emb \ + --diffusion-beta-end 0.02 \ + --ema-decay 0.9999 --store-ema --uses-ema --ema-fp32 \ + --prior-distribution-std 1 \ + --pairwise-loss \ + --num-epsilon-estimator 1 \ + --test-mode \ + --finetune-from-model saved_checkpoints/checkpoint_prolig.pt