diff --git a/environment.yml b/environment.yml index 9d1cc085..6f34864c 100644 --- a/environment.yml +++ b/environment.yml @@ -1,9 +1,9 @@ name: graph_attribution channels: - rdkit -- conda-forge dependencies: - pip +- python=3.7 - rdkit - numpy - ipython @@ -20,3 +20,5 @@ dependencies: - tensorflow - git+https://github.com/deepmind/sonnet.git - graph_nets + - more-itertools + - ml-collections diff --git a/notebooks/train_attribute_and_evaluate.ipynb b/notebooks/train_attribute_and_evaluate.ipynb index 896e79c8..fe0b8fb4 100644 --- a/notebooks/train_attribute_and_evaluate.ipynb +++ b/notebooks/train_attribute_and_evaluate.ipynb @@ -59,7 +59,7 @@ }, { "cell_type": "code", - "execution_count": 56, + "execution_count": 13, "metadata": { "ExecuteTime": { "end_time": "2020-11-19T20:01:09.511494Z", @@ -75,7 +75,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "tensorflow = 2.4.0-dev20200824\n", + "tensorflow = 2.4.1\n", "sonnet = 2.0.0\n", "graph_attribution = 1.0.0b\n" ] @@ -83,9 +83,10 @@ ], "source": [ "import os\n", + "import time\n", "import itertools\n", "import collections\n", - "import tqdm.auto as tqdm\n", + "from tqdm import tqdm\n", "\n", "from IPython.display import display\n", "\n", @@ -121,7 +122,7 @@ }, { "cell_type": "code", - "execution_count": 43, + "execution_count": 5, "metadata": { "ExecuteTime": { "end_time": "2020-11-19T19:58:14.416163Z", @@ -162,7 +163,7 @@ }, { "cell_type": "code", - "execution_count": 44, + "execution_count": 6, "metadata": { "ExecuteTime": { "end_time": "2020-11-19T19:58:18.979633Z", @@ -191,7 +192,7 @@ }, { "cell_type": "code", - "execution_count": 45, + "execution_count": 7, "metadata": { "ExecuteTime": { "end_time": "2020-11-19T19:58:20.566788Z", @@ -238,7 +239,7 @@ }, { "cell_type": "code", - "execution_count": 46, + "execution_count": 8, "metadata": { "ExecuteTime": { "end_time": "2020-11-19T19:58:20.635213Z", @@ -264,7 +265,7 @@ "task_type: logic7" ] }, - "execution_count": 46, + "execution_count": 8, "metadata": {}, "output_type": "execute_result" } @@ -286,7 +287,7 @@ }, { "cell_type": "code", - "execution_count": 47, + "execution_count": 9, "metadata": { "ExecuteTime": { "end_time": "2020-11-19T19:58:23.774392Z", @@ -373,7 +374,7 @@ }, { "cell_type": "code", - "execution_count": 58, + "execution_count": 14, "metadata": { "ExecuteTime": { "end_time": "2020-11-19T20:06:19.165556Z", @@ -388,7 +389,639 @@ "name": "stderr", "output_type": "stream", "text": [ - "100%|██████████| 300/300 [04:28<00:00, 1.12it/s, train=0.0344, test=0.099] \n" + "\n", + " 0%| | 0/300 [00:10" ] @@ -707,7 +1340,7 @@ "name": "python", "nbconvert_exporter": "python", "pygments_lexer": "ipython3", - "version": "3.7.7" + "version": "3.7.10" }, "toc": { "base_numbering": 1,