Update examples

1713175349 · May 10, 2021 · 06fecc1 · 06fecc1
1 parent 8044dca
commit 06fecc1
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Showing 4 changed files with 10 additions and 4 deletions.
diff --git a/examples/graph-network.yaml b/examples/graph-network.yaml
@@ -2,8 +2,6 @@ activation: silu
 batch_size: 128
 cutoff_lower: 0.0
 cutoff_upper: 5.0
-dataset: QM9
-dataset_arg: energy_U0
 distributed_backend: ddp
 early_stopping_patience: 100
 embedding_dimension: 256

diff --git a/examples/train_GN_ANI1.sh b/examples/train_GN_ANI1.sh
@@ -4,5 +4,5 @@ dev=1 # list CUDA devices to use
 logdir="logs" # log dir for storing checkpoints and metrics
 
 mkdir -p $logdir
-CUDA_VISIBLE_DEVICES=$dev python scripts/train.py --conf examples/graph-network.yaml --dataset ANI1 --dataset-root ~/data/ani1 --log-dir $logdir --redirect $logdir/log &
+CUDA_VISIBLE_DEVICES=$dev python scripts/train.py --conf examples/graph-network.yaml --dataset ANI1 --dataset-root ~/data/ani1 --log-dir $logdir --redirect true &
 echo "Starting training... (saving logs at $logdir/log)"
diff --git a/examples/train_GN_MD17.sh b/examples/train_GN_MD17.sh
@@ -0,0 +1,8 @@
+#!/bin/bash
+
+dev=1 # list CUDA devices to use
+logdir="logs" # log dir for storing checkpoints and metrics
+
+mkdir -p $logdir
+CUDA_VISIBLE_DEVICES=$dev python scripts/train.py --conf examples/graph-network.yaml --dataset QM9 --dataset-root ~/data/qm9 --dataset-arg energy_U0 --log-dir $logdir --redirect true &
+echo "Starting training... (saving logs at $logdir/log)"
diff --git a/examples/train_GN_QM9.sh b/examples/train_GN_QM9.sh
@@ -4,5 +4,5 @@ dev=1 # list CUDA devices to use
 logdir="logs" # log dir for storing checkpoints and metrics
 
 mkdir -p $logdir
-CUDA_VISIBLE_DEVICES=$dev python scripts/train.py --conf examples/graph-network.yaml --dataset QM9 --dataset-root ~/data/qm9 --log-dir $logdir --redirect $logdir/log &
+CUDA_VISIBLE_DEVICES=$dev python scripts/train.py --conf examples/graph-network.yaml --dataset MD17 --dataset-root ~/data/md17 --dataset-arg aspirin --log-dir $logdir --redirect true &
 echo "Starting training... (saving logs at $logdir/log)"