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distributional_graphormer/protein-ligand/src/examples/diffusion/train_cli.sh
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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 |