Karl Leswing
Karl Leswing
IBM has a pretty good example https://github.com/IBM/pytorch-seq2seq/blob/master/seq2seq/models/DecoderRNN.py#L108-L164
Yes I misread the code. It is missing annealing off the teacher forcing (but that was not a component of the initial paper). The initial paper did always have teacher...
LGTM you can put it up as a PR to deepchem/deepchem
Maybe put up pictures of the different graph models with the PR
This is tricky -- my only ideas would be for only Quantum Mechanics Datasets. We can calculate energies using psi4 at some level of theory for molecules selected from a...
Any datasets that require physical experimentation are too expensive and there would be too many arguments about data quality of the Assay.
``` pp['Smiles'] = [Chem.AddHs(x) for x in pp['Smiles'].values.tolist()] PandasTools.WriteSDF(pp, 'pp_out.sdf') ``