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isayev / ReLeaSE

Deep Reinforcement Learning for de-novo Drug Design
MIT License
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Multiple parameters and new checkpoint_biggest #26

Open ksSoundAg opened 5 years ago

ksSoundAg commented 5 years ago

Hello, I was wondering if you have the python code for how you created the checkpoint_biggest from the chembl file? It also mentions loading multiple parameters in the abstract of the paper, do you have any implementation with more than one parameter?

Thank you, Kevin

ksSoundAg commented 5 years ago

I have been trying to run the commented out code in the python notebook to produce a new checkpoint_biggest using the provided Chembl file, but get the following error every time I try to run the script each time at different generation numbers. : Training in progress...: 0%| | 99/1500000 [00:09<37:07:28, 11.22it/s][0m 9s (100 0%) 2.6547] <V+778ycV<CnatHnsO(CEN/Hu]Tg6\LpdWX<uFI9YDfE9bf3pMF/GE4mI[]9]H59I Tu=PDVP5]6 Z>

Training in progress...: 0%| | 198/1500000 [00:18<37:05:32, 11.23it/s][0m 18s (200 0%) 1.4145] Traceback (most recent call last): File "multi.new.runReleaseask.190404.newgenerator.py", line 119, in losses = my_generator.fit(gen_data, 1500000) File "/home/ubuntu/Release2/stackRNN.py", line 459, in fit predict_len=100), '\n') File "/home/ubuntu/Release2/stackRNN.py", line 391, in evaluate output, hidden, stack = self.forward(inp, hidden, stack) File "/home/ubuntu/Release2/stackRNN.py", line 215, in forward inp = torch.cat((inp, stack_top), dim=2) RuntimeError: invalid argument 0: Sizes of tensors must match except in dimension 2. Got 1 and 2 in dimension 1 at /opt/conda/conda-bld/pytorch_1535491974311/work/aten/src/THC/generic/THCTensorMath.cu:87 Exception ignored in: <bound method tqdm.del of Training in progress...: 0%| | 198/1500000 [00:18<37:05:32, 11.23it/s]> Traceback (most recent call last): File "/home/ubuntu/anaconda3/lib/python3.6/site-packages/tqdm/_tqdm.py", line 889, in del self.close() File "/home/ubuntu/anaconda3/lib/python3.6/site-packages/tqdm/_tqdm.py", line 1095, in close self._decr_instances(self) File "/home/ubuntu/anaconda3/lib/python3.6/site-packages/tqdm/_tqdm.py", line 454, in _decr_instances cls.monitor.exit() File "/home/ubuntu/anaconda3/lib/python3.6/site-packages/tqdm/_monitor.py", line 52, in exit self.join() File "/home/ubuntu/anaconda3/lib/python3.6/threading.py", line 1053, in join raise RuntimeError("cannot join current thread") RuntimeError: cannot join current thread