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    Bharath Ramsundar
    @rbharath
    @GsGithub17 That sounds really cool! If you're open, consider contributing some of your code into DeepChem :). I think a lot of folks would be interested in your work
    davidRFB
    @davidRFB
    @alat-rights I also found this git hub that could be useful https://github.com/sacdallago/bio_embeddings hope it helps :D
    alat-rights
    @alat-rights
    Thank you! @davidRFB
    Gemechis Degaga
    @GsGithub17
    @rbharath hoping to do that in the near future!
    9H Fluorene
    @ninehfluorene:matrix.org
    [m]
    Hello i'm new here (and sorry for my poor english skill)
    anyway..
    i has been working on predict some Quantum propoties by Used QM9 Database
    (thanks Deepchem for making it easy )
    after training (i used tensorflow keras) i want to use my model to predict some of propoties
    (in my case is HOMO,LUMO,Bandgap)
    but the result come out is numpy arrays not HOMO,LUMO,Bandgap
    i'm try to find someway to convert numpy arrays back to readable data (Energy)
    but i can't find that
    so i has a question:
    can i convert numpy arrays back to readable data ?
    is there example of prediction of Quantum Propoties that make readable data?
    (thanks for your help)
    9H Fluorene
    @ninehfluorene:matrix.org
    [m]
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    kurokawaikki
    @kurokawaikki
    Hi,
    I am new to deepchem. Currently, I am now try to train a model to calculate the complxation energy of Host-Guest interaction. Therefore, I am trying to find the avalible dataset on the internet. So far, I have collected only around 500 samples... Is there a dataset in the deepchem? Or do you have any suggestion for me to find the datasets? Thank you very much!
    Bharath Ramsundar
    @rbharath
    @ninehfluorene:matrix.org What do you mean by readable data? You can visualize numpy arrays in the console but I think that's now what you're asking for
    4 replies
    @kurokawaikki Could you clarify what you mean by host-guest interaction? Sorry my knowledge of materials science might be lacking here!
    9H-Fluorene (Kasitinard M.)
    @ninehfluorene:matrix.org
    [m]
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    9H-Fluorene (Kasitinard M.)
    @ninehfluorene:matrix.org
    [m]
    i'm try to recreate this paper they use 15 propoties
    https://pubs.acs.org/doi/10.1021/acs.jpca.8b09376
    Bharath Ramsundar
    @rbharath
    You can find a description of the qm9 labels here: https://deepchem.readthedocs.io/en/latest/api_reference/moleculenet.html#deepchem.molnet.load_qm9
    You'll want to pick out the same 15 properties as in that paper
    9H-Fluorene (Kasitinard M.)
    @ninehfluorene:matrix.org
    [m]
    yes or just one or two as well
    9H-Fluorene (Kasitinard M.)
    @ninehfluorene:matrix.org
    [m]
    i might do something wrong , maybe my model is really bad that why it not close to the input label data
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    9H-Fluorene (Kasitinard M.)
    @ninehfluorene:matrix.org
    [m]
    again thanks for your help @rbharath
    Atreya Majumdar
    @atreyamaj
    Hey everyone! I was wondering if we could maybe add a description to the PyPI release of Deepchem? I would love to contribute and write the description as well if someone could point me in the right direction as to where I can start writing it!
    alat-rights
    @alat-rights
    I think that would be really helpful! I’m not too sure how that would work. Maybe @rbharath would have a better idea?
    alat-rights
    @alat-rights
    Would it make sense for us to separate the flaky tests from the non-flaky tests in the test-suite so that our “build passing/failing” badge is more useful?
    Bharath Ramsundar
    @rbharath
    @atreyamaj That would be a great idea :). If you'd like to help, DM me your pypi username and I'll give you access to edit the description. It might be good to make the description documented in the main repo and add a note to the release docs to update the pypi description if needed
    @alat-rights It's a little tricky basically. The flaky tests are already separated out so most of their failures don't affect the CI but we have a hundreds of tests and we run into edge cases that are hard to route around. The only solution right now is to just look into each case individually and try to understand the cause of the failure, but maybe there's a better idea
    Atreya Majumdar
    @atreyamaj
    Thank you, I have sent you a DM
    meihua
    @MhDang
    Hello! I am new to AI drug and deepchem library. I have to say this work is remarkable and very user-friendly to beginners like me. I am now trying to play with the models and reproduce the results in http://moleculenet.ai/latest-results, I find the benchmark scripts in deepchem/examples/benchmark.py, I am wondering whether you happen to keep the record of hyperparameters to reproduce the results ?
    Bharath Ramsundar
    @rbharath
    @MhDang Welcome to the project! I'd suggest checking out the new moleculenet repo: https://github.com/deepchem/moleculenet
    We have a new leaderboard up with maintained results. The original model benchmarks were run on TF 1.x and the underlying libraries have changed a lot so it's not easy to directly replicate those results
    You can find the original hyperparameters at https://github.com/deepchem/deepchem/blob/2.3.0/deepchem/molnet/preset_hyper_parameters.py
    meihua
    @MhDang
    @rbharath Thanks a lot for the reference, let me try to reproduce the new results!
    kurokawaikki
    @kurokawaikki
    @rbharath I am sorry for the late responses. In my research, the host compounds are the cyclic (or ring like) compounds such as valinomycin. I try to find a guest compound that can fit into the ring area and predicts the binding energy. Host–guest chemistry is currently being tested in SAMPL challenge. Since I would like to build a prediction model, I hope I could have as many sample as possible. Therefore, is there a dataset in the deepchem? Or do you have any suggestion for me to find the datasets? Thank you very much!
    Bharath Ramsundar
    @rbharath
    @kurokawaikki Ah, I see! That makes sense. Hmm, unfortunately, I'm not aware of a good dataset in DeepChem for host-guest interactions. Closest would be pdbbind but that's for more generic protein-ligand interactions and not for the types of host-guest interactions you're envisioning
    Sahar RZ
    @SaharRohaniZ
    Hi Deepchem team - The GraphConvModel is failing with PDB bind data saying ndarray doesn't have atom_features. Is this a known error? is there a workaround to make GraphConvModel work with PDBbind data ? thanks for your input in advance.
    Bharath Ramsundar
    @rbharath
    @SaharRohaniZ For pdbbind data, you'd probably want an interaction fingerprint or something that handles the protein ligand complexes (check out tutorials 13/14 for examples). You can do graph conv on the ligands only but you might need to do some custom processing
    Sahar RZ
    @SaharRohaniZ
    Thanks @rbharath for your reply.
    Vignesh Venkataraman
    @VIGNESHinZONE

    Hi everyone,
    I have working with generative modelling for Molecules (SMILES) and I was exploring the AspuruGuzikAutoEncoder given on seqtoseq.py. The original paper has a step for Gaussian Process step for exploring the latent space and I couldn't find its implementation in deepchem. It would be really helpful if someone could suggest me generative models research or frameworks which can provide us with the option of exploring the latent space for finding more optimized molecules.

    reference -

    1. Aspuru Guzik's Mol VAE paper - https://arxiv.org/abs/1610.02415 (Gaussian Process is given in Page 11 , Optimization of molecules via properties)

    Thanks in advance :)

    Bharath Ramsundar
    @rbharath
    @VIGNESHinZONE Have you checked out the normalizing flows or the new molgan?
    I don't think we have a good out-of-box technique for exploring the latent space but something should work
    *might work :)
    Atreya Majumdar
    @atreyamaj

    I found this repo for the paper you linked above: https://github.com/HIPS/molecule-autoencoder

    It's outside of deepchem, but hope this helps!
    @VIGNESHinZONE

    Vignesh Venkataraman
    @VIGNESHinZONE
    @rbharath I just checked them out and they might be useful. Thank you :)
    @atreyamaj Thanks for link :) I will definitely check them out
    Gökhan Tahıl
    @gokhantahil
    Hello everyone, I try to optimize hyperparameters of RF on DeepChem but I guess there is a bug.
    _criterionmae_max_depth_8_min_samples_leaf_3_min_samples_split_3_min_weight_fraction_leaf_0_n_estimators_120: 0.6832978488194399 here is the result of the first hyperparameter research
    and the r2 score of testing : 0.7238619516613416
    when i add another value to "min samples leaf" the validation score and r2 score of testing are changing
    so the validation scores :
    _criterionmae_max_depth_8_min_samples_leaf_1_min_samples_split_3_min_weight_fraction_leaf_0_n_estimators_120_njobs-1: 0.6514039887382881
    _criterionmae_max_depth_8_min_samples_leaf_3_min_samples_split_3_min_weight_fraction_leaf_0_n_estimators_120_njobs-1: 0.6667454007419835
    and the r2 score of testing : 0.7514118547850513