deepchem/deepchem issues and pull requests

#4024 - Update notebook reference

Pull Request - State: open - Opened by emmanuel-ferdman 4 days ago

#4023 - fixing unit tests and doc test imports

Pull Request - State: open - Opened by TRY-ER 7 days ago

#4022 - Intro bindingsites

Pull Request - State: open - Opened by elisagdelope 9 days ago - 2 comments

#4021 - Wdg poly primary util

Pull Request - State: open - Opened by TRY-ER 9 days ago

#4020 - Weighted Directed Graph Validator Setup

Pull Request - State: open - Opened by TRY-ER 9 days ago

#4019 - Test Fixes

Pull Request - State: closed - Opened by GreatRSingh 10 days ago

#4018 - PR for Smiles2vec model porting - nn.module

Pull Request - State: open - Opened by harishwar017 10 days ago - 1 comment

#4017 - Weighted Directed Graph Data Inclusion

Pull Request - State: open - Opened by TRY-ER 10 days ago

#4016 - split commit for base abstract polymer featurizer

Pull Request - State: open - Opened by TRY-ER 11 days ago - 1 comment

#4015 - DMPNNModel doing a slow data transformation for each molecule, each batch

Issue - State: open - Opened by gehlhaarPfizer 11 days ago - 3 comments
Labels: Contribution Welcome

#4014 - MPNN model docs change [skip ci]

Pull Request - State: open - Opened by Ibrahimsuf 12 days ago

#4013 - pin numpy to version<2 to prevent rdkit errors

Pull Request - State: closed - Opened by shreyasvinaya 12 days ago

#4012 - First Commit of Antibody Tutorial with Corresponding Updates to README

Pull Request - State: open - Opened by dhuvik 14 days ago - 1 comment

#4011 - DMPNN Featurizer - Features Generators

Issue - State: open - Opened by calvinp0 17 days ago - 2 comments

#4010 - add flaky mark to grover

Pull Request - State: open - Opened by GreatRSingh 18 days ago

#4009 - build test and docker cpu

Pull Request - State: open - Opened by GreatRSingh 18 days ago

#4008 - ODE Solving Utilities

Pull Request - State: closed - Opened by GreatRSingh 18 days ago

#4007 - test docker build

Pull Request - State: open - Opened by GreatRSingh 19 days ago

#4006 - add: remaining modes to torch.compile

Pull Request - State: closed - Opened by gauthamk02 19 days ago - 2 comments

#4005 - Fix Linting Test

Pull Request - State: closed - Opened by shreyasvinaya 22 days ago

#4004 - Fix Linting test

Pull Request - State: closed - Opened by shreyasvinaya 22 days ago - 1 comment

#4003 - Fix TF Install issue for Linting

Pull Request - State: closed - Opened by shreyasvinaya 22 days ago - 1 comment

#4002 - tensorflow 2.16 version fix

Pull Request - State: closed - Opened by KitVB 23 days ago - 1 comment

#4001 - making the tensorflow dependancy less than 2.16.1

Pull Request - State: closed - Opened by TRY-ER 23 days ago - 1 comment

#4000 - Protac tutorial

Pull Request - State: closed - Opened by david-zhang03 23 days ago - 2 comments

#3999 - pyscf ferminet test fix

Pull Request - State: open - Opened by GreatRSingh 23 days ago - 1 comment

#3998 - Add normalizingflow model

Pull Request - State: open - Opened by shreyasvinaya 23 days ago

#3997 - Porting the "Generating Molecules with MolGAN" tutorial to PyTorch.

Pull Request - State: closed - Opened by karannb 23 days ago - 1 comment

#3996 - Add OpenBlas for dqclibs building

Pull Request - State: closed - Opened by GreatRSingh 25 days ago - 1 comment

#3995 - Dv1

Pull Request - State: open - Opened by KitVB 25 days ago

#3994 - Ported "Generating Molecules with MolGAN" tutorial to PyTorch completely

Pull Request - State: closed - Opened by karannb 25 days ago - 1 comment

#3993 - Unet doctest fix

Pull Request - State: open - Opened by GreatRSingh 25 days ago

#3992 - added utils file with docs for polymer graph

Pull Request - State: open - Opened by TRY-ER 26 days ago - 3 comments

#3991 - Tensorflow ExponentialDecay is mis-implemented

Issue - State: open - Opened by gehlhaarPfizer 28 days ago - 5 comments

#3990 - Porting Graph Gather Layer to PyTorch

Pull Request - State: open - Opened by NimishaDey 28 days ago

#3989 - Ignore Multi type list content error

Pull Request - State: open - Opened by GreatRSingh 28 days ago

#3988 - Fixing mypy errors

Pull Request - State: closed - Opened by NimishaDey 28 days ago

#3987 - add: basic implementation of torch.compile

Pull Request - State: closed - Opened by gauthamk02 29 days ago

#3986 - Ci fixes

Pull Request - State: open - Opened by NimishaDey 29 days ago

#3985 - Adding ProtBERT

Pull Request - State: closed - Opened by Shiva-sankaran 29 days ago - 1 comment

#3984 - adding base polymer featurizer and weighted graph data for represetation

Pull Request - State: open - Opened by TRY-ER 29 days ago - 1 comment

#3983 - MPNNModel documentation is incorrect, rendering the model unusable

Issue - State: open - Opened by gehlhaarPfizer about 1 month ago - 2 comments

#3982 - DFT PR - 8

Pull Request - State: open - Opened by GreatRSingh about 1 month ago - 1 comment

#3981 - Deepchem website rebuild trigger

Pull Request - State: closed - Opened by Cannon07 about 1 month ago

#3980 - Does DeepChem really support Keras ?

Issue - State: open - Opened by rhubarb about 1 month ago - 2 comments

#3979 - CI fixes:mypy

Pull Request - State: closed - Opened by NimishaDey about 1 month ago

#3978 - SklearnModel fit_on_batch

Pull Request - State: open - Opened by Jack-42 about 1 month ago

#3977 - ODE N-th Order

Pull Request - State: open - Opened by GreatRSingh about 1 month ago - 1 comment

#3976 - Porting GraphPool layer to PyTorch

Pull Request - State: closed - Opened by NimishaDey about 1 month ago

#3975 - Made changes to image transformer.

Pull Request - State: open - Opened by aaronrockmenezes about 1 month ago

#3974 - DFT PR - 7

Pull Request - State: closed - Opened by GreatRSingh about 2 months ago - 2 comments

#3973 - `fit_on_batch` for `SklearnModel`s where `BaseEstimator` supports `partial_fit`

Issue - State: open - Opened by Jack-42 about 2 months ago - 3 comments

#3972 - Dft PR - 7 Updated

Pull Request - State: closed - Opened by GreatRSingh about 2 months ago - 3 comments

#3971 - some question for RdkitGridFeaturizer.featurize input

Issue - State: open - Opened by ErikZhang-9762 about 2 months ago - 1 comment

#3970 - Add MXMNET model and its test

Pull Request - State: open - Opened by riya-singh28 about 2 months ago

#3969 - Tests for kwargs in callbacks

Pull Request - State: closed - Opened by arunppsg about 2 months ago - 1 comment

#3968 - Adding RL tutorial

Pull Request - State: closed - Opened by NimishaDey about 2 months ago - 1 comment

#3967 - add torch-cluster to env

Pull Request - State: closed - Opened by shreyasvinaya about 2 months ago - 1 comment

#3966 - Added utility file for ODE solver functions

Pull Request - State: open - Opened by Param1304 2 months ago

#3965 - Unet doctest fix

Pull Request - State: closed - Opened by aaronrockmenezes 2 months ago - 2 comments

#3965 - Unet doctest fix

Pull Request - State: closed - Opened by aaronrockmenezes 2 months ago - 2 comments

#3964 - Add ConsScaleLayer, MLP for flows, Clamp exp

Pull Request - State: closed - Opened by shreyasvinaya 2 months ago

#3963 - Pass loss in model training callbacks

Pull Request - State: closed - Opened by arunppsg 2 months ago - 3 comments

#3962 - Is MolGAN incompatible with max_atoms=31 or ZINC250k dataset

Issue - State: open - Opened by UmarZein 2 months ago - 4 comments

#3961 - DFT Part - 6

Pull Request - State: closed - Opened by GreatRSingh 2 months ago

#3960 - Porting GraphConv layer to PyTorch

Pull Request - State: closed - Opened by NimishaDey 2 months ago

#3959 - Update Advanced_Model_Training.ipynb

Pull Request - State: open - Opened by nathanmfrench 2 months ago - 1 comment

#3958 - CFD tutorial

Pull Request - State: open - Opened by harishwar017 2 months ago - 3 comments

#3957 - CFD Tutorial Addition

Pull Request - State: closed - Opened by harishwar017 2 months ago - 1 comment

#3956 - Dft Part 7

Pull Request - State: closed - Opened by GreatRSingh 2 months ago

#3955 - DQCLibs requirement

Pull Request - State: open - Opened by GreatRSingh 2 months ago

#3954 - Adding PPO class

Pull Request - State: closed - Opened by NimishaDey 2 months ago

#3953 - Local issue with GraphConvModel

Issue - State: closed - Opened by P-Kelley 2 months ago - 1 comment

#3953 - Local issue with GraphConvModel

Issue - State: closed - Opened by P-Kelley 2 months ago - 1 comment

#3952 - Dft Part 6

Pull Request - State: closed - Opened by GreatRSingh 2 months ago

#3952 - Dft Part 6

Pull Request - State: open - Opened by GreatRSingh 2 months ago

#3951 - Scscore docs modification

Pull Request - State: open - Opened by aaronrockmenezes 3 months ago - 2 comments

#3950 - fix#3746 fit_generator() not accepting variables as generators

Pull Request - State: closed - Opened by gauthamk02 3 months ago - 1 comment

#3949 - Flows - Affine and Masked Affine

Pull Request - State: closed - Opened by shreyasvinaya 3 months ago

#3948 - Remove tutorial number from NormalizingFlow tutorial

Pull Request - State: closed - Opened by rida151 3 months ago - 1 comment

#3947 - Removed tutorial number

Pull Request - State: open - Opened by rida151 3 months ago - 1 comment

#3946 - Added author name to multitask learning tutorial

Pull Request - State: open - Opened by rida151 3 months ago - 1 comment

#3945 - Trouble saving models (MultitaskClassifier)

Issue - State: open - Opened by kshen-noble 3 months ago - 1 comment

#3944 - Adding A2C class

Pull Request - State: closed - Opened by NimishaDey 3 months ago

#3943 - chore(build): migrate to `pyproject.toml` for packaging

Issue - State: open - Opened by SauravMaheshkar 3 months ago

#3942 - Metata.csv.gzip fails to load in kaggle kernel for DiskDataset

Issue - State: closed - Opened by TRY-ER 3 months ago - 1 comment

#3941 - Mulliken charges missing in QM9 dataset

Issue - State: open - Opened by arunraja-hub 3 months ago

#3940 - Added utility file for ODE solver functions

Pull Request - State: open - Opened by Param1304 3 months ago

#3939 - Add 2.8.1 dev tag for development

Pull Request - State: open - Opened by shreyasvinaya 3 months ago

#3939 - Add 2.8.1 dev tag for development

Pull Request - State: closed - Opened by shreyasvinaya 3 months ago

#3938 - Adding loss classes for A2C

Pull Request - State: closed - Opened by NimishaDey 3 months ago

#3937 - V2.8.0 minor fixes for release

Pull Request - State: closed - Opened by shreyasvinaya 3 months ago

#3937 - V2.8.0 minor fixes for release

Pull Request - State: closed - Opened by shreyasvinaya 3 months ago