deepchem/deepchem issues and pull requests

#3752 - Symeig - eigen value calculation

Pull Request - State: closed - Opened by GreatRSingh 9 months ago

#3751 - Equation Solver

Pull Request - State: closed - Opened by GreatRSingh 9 months ago

#3750 - DFT dev

Pull Request - State: closed - Opened by GreatRSingh 9 months ago

#3749 - K-Fold Function with SingletaskStratifiedSplitter

Pull Request - State: closed - Opened by HridayM25 9 months ago

#3748 - Tensor Non tensor separator and Uniquifier

Pull Request - State: closed - Opened by GreatRSingh 9 months ago

#3747 - Porting RobustMultitask model to PyTorch

Pull Request - State: open - Opened by naseehasalam 9 months ago

#3746 - Cannot pass `model.parameters()` for `variables` in TorchModel `fit_generator()`

Issue - State: closed - Opened by gauthamk02 9 months ago - 2 comments

#3745 - Distributed Trainer

Pull Request - State: closed - Opened by arunppsg 9 months ago - 2 comments

#3743 - Update Link in Profile About_nODE_Using_Torchdiffeq_in_Deepchem.ipynb

Pull Request - State: open - Opened by shivance 9 months ago - 1 comment

#3742 - Base System. Parent Class of Mol Object Class

Pull Request - State: closed - Opened by GreatRSingh 9 months ago

#3741 - Add dqc to unit test 3.9 env

Pull Request - State: closed - Opened by GreatRSingh 9 months ago - 3 comments

#3740 - CGTOBasis and AtomCGTOBasis

Pull Request - State: closed - Opened by GreatRSingh 9 months ago

#3739 - Error loading BBBP dataset

Issue - State: closed - Opened by sajjadGG 10 months ago - 4 comments

#3738 - DFT example fixes

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

#3737 - Update tutorial documentation from glitter to discord

Pull Request - State: closed - Opened by P-Kelley 10 months ago - 1 comment

#3736 - FermiNet changes for weight initialization and minor type fix

Pull Request - State: closed - Opened by shaipranesh2 10 months ago

#3735 - AdjointLinearOperator LinearOperator Support class

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

#3734 - MatrixLinearOperator Support Class

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

#3733 - BaseSystem

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

#3732 - Change folder to DFT

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

#3731 - DOC test fix - add to env

Pull Request - State: closed - Opened by GreatRSingh 10 months ago - 1 comment

#3730 - MolGAN Porting

Pull Request - State: closed - Opened by shreyasvinaya 10 months ago - 1 comment

#3729 - fix: update scipy spmatrix usage to avoid depreciation warning

Pull Request - State: open - Opened by MRW-Code 10 months ago

#3728 - Update layers.py

Pull Request - State: closed - Opened by P-Kelley 10 months ago

#3727 - Matmul linear operator

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

#3726 - Changed the deprecated usage of torch.Tensor.grad.data

Pull Request - State: closed - Opened by HridayM25 10 months ago - 6 comments

#3725 - Missing Modules fix

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

#3724 - read the docs fix

Pull Request - State: closed - Opened by shreyasvinaya 10 months ago

#3723 - Update An_Introduction_To_MoleculeNet.ipynb

Pull Request - State: open - Opened by naseehasalam 10 months ago - 1 comment

#3722 - Fix spelling error in Jupyter Notebook

Pull Request - State: closed - Opened by naseehasalam 10 months ago - 1 comment

#3721 - OrbParam Shift to deep_dft

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

#3720 - fix read the docs build

Pull Request - State: closed - Opened by shreyasvinaya 10 months ago

#3719 - doc test fix

Pull Request - State: closed - Opened by GreatRSingh 10 months ago - 2 comments

#3718 - error fix in safeops

Pull Request - State: closed - Opened by GreatRSingh 10 months ago - 1 comment

#3717 - Problem when importing deepchem

Issue - State: closed - Opened by ryansamuel13 10 months ago - 2 comments

#3716 - Update glitter to discord

Pull Request - State: closed - Opened by P-Kelley 10 months ago - 1 comment

#3715 - Documentation Updates Required

Issue - State: open - Opened by shreyasvinaya 10 months ago - 2 comments

#3714 - Documentation Fixes

Pull Request - State: closed - Opened by shreyasvinaya 10 months ago

#3713 - add vina to python 3.10

Pull Request - State: closed - Opened by shreyasvinaya 10 months ago

#3712 - Safe Operations

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

#3711 - Fixed missing comma that broke notebook and switched glitter to discord

Pull Request - State: closed - Opened by P-Kelley 10 months ago - 1 comment

#3710 - SAMloader

Pull Request - State: closed - Opened by KitVB 10 months ago

#3709 - torch-geometric import fix

Pull Request - State: closed - Opened by GreatRSingh 10 months ago - 1 comment

#3708 - MulLinearOperator LinearOperator Helper Class

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

#3707 - Updating tutiorials glitter to discord

Pull Request - State: closed - Opened by P-Kelley 10 months ago - 1 comment

#3706 - Addition of BBBC004 image set

Pull Request - State: closed - Opened by aaronrockmenezes 10 months ago

#3704 - Added distributed loading of PyTorch DiskDataset

Pull Request - State: closed - Opened by arunppsg 10 months ago - 1 comment

#3703 - Added weight decay argument to adam optimizer

Pull Request - State: closed - Opened by arunppsg 10 months ago

#3702 - Fix Atomic Convolution Model (ACNN) tests in Pytorch and Tensorflow

Pull Request - State: closed - Opened by JoseAntonioSiguenza 10 months ago

#3701 - BaseHamilton Main Class

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

#3700 - This there pretrained model available on deepchem framework

Issue - State: open - Opened by LeslieWongCV 10 months ago

#3699 - BaseDF Main Class

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

#3698 - Add `Atomic Convolution Model` in Pytorch

Pull Request - State: closed - Opened by JoseAntonioSiguenza 10 months ago

#3697 - remove mypy pin

Pull Request - State: closed - Opened by shreyasvinaya 10 months ago

#3696 - Fix classification in infomax3d

Pull Request - State: closed - Opened by arunppsg 10 months ago

#3695 - Modifications to Image Loader

Pull Request - State: closed - Opened by aaronrockmenezes 10 months ago - 8 comments

#3694 - update image IN ODOR tutorial

Pull Request - State: open - Opened by ARY2260 10 months ago - 1 comment

#3693 - Fix Transformers Pin and Docs

Pull Request - State: closed - Opened by shreyasvinaya 10 months ago

#3692 - ScScore Porting

Pull Request - State: closed - Opened by aaronrockmenezes 10 months ago - 5 comments

#3691 - Added Links for wishlists

Pull Request - State: closed - Opened by aaronrockmenezes 10 months ago

#3690 - Update requirements.rst to current req

Pull Request - State: closed - Opened by shreyasvinaya 10 months ago

#3689 - FermiNet Training Complete (Bacward pass + Forward)

Pull Request - State: closed - Opened by shaipranesh2 10 months ago

#3688 - mamba warning fix

Pull Request - State: closed - Opened by shreyasvinaya 10 months ago

#3687 - Bump up pytorch-lightning to 2.1.2

Pull Request - State: closed - Opened by shreyasvinaya 10 months ago

#3686 - Add Python 3.11 Support

Pull Request - State: closed - Opened by shreyasvinaya 10 months ago - 6 comments

#3685 - added data loaders

Pull Request - State: closed - Opened by KitVB 10 months ago

#3684 - ADD tutorial: openpom for olfaction

Pull Request - State: closed - Opened by ARY2260 10 months ago - 1 comment

#3683 - Add Support for Recurrent Neural Networks (RNNs) in KFACOptimizer Class

Issue - State: open - Opened by neuronphysics 10 months ago - 8 comments

#3682 - FreeSolv database is wrong

Issue - State: open - Opened by GregorySchwing 11 months ago - 1 comment

#3681 - Mypy Fix

Pull Request - State: closed - Opened by shreyasvinaya 11 months ago - 1 comment

#3680 - Jax Tests fix

Pull Request - State: closed - Opened by shreyasvinaya 11 months ago

#3679 - AddLinearOperator [Linear Operator Helper Class]

Pull Request - State: closed - Opened by GreatRSingh 11 months ago

#3678 - Mulbasexc

Pull Request - State: closed - Opened by GreatRSingh 11 months ago - 1 comment

#3677 - Dmpnn test fix

Pull Request - State: closed - Opened by shreyasvinaya 11 months ago

#3676 - MolNet BBBC Load Function fix

Pull Request - State: closed - Opened by aaronrockmenezes 11 months ago

#3675 - Labels as an array of zeros when trying to load BBBC001 from MolNet

Issue - State: closed - Opened by aaronrockmenezes 11 months ago

#3674 - Remove mypy pin once 1.7.1 is released

Issue - State: closed - Opened by shreyasvinaya 11 months ago

#3673 - Ci fix

Pull Request - State: closed - Opened by shreyasvinaya 11 months ago - 3 comments

#3672 - Same construction principle between MXMNetSphericalBasisLayer and SphericalBasisLayer

Issue - State: closed - Opened by linjing-lab 11 months ago - 2 comments

#3671 - mypy fix for ferminet energy function

Pull Request - State: closed - Opened by shaipranesh2 11 months ago

#3670 - AddXC [Basexc Helper class]

Pull Request - State: closed - Opened by GreatRSingh 11 months ago

#3669 - BaseGrid

Pull Request - State: closed - Opened by GreatRSingh 11 months ago

#3668 - TypeError: torch_geometric.data.data.Data() got multiple values for keyword argument 'pos'

Issue - State: open - Opened by sk000007 11 months ago - 1 comment

#3667 - Add attention mask for chemberta

Pull Request - State: closed - Opened by arunppsg 11 months ago - 2 comments

#3666 - Wgan Porting

Pull Request - State: closed - Opened by shreyasvinaya 11 months ago

#3665 - Miscellaneous methods for differentiation_utils.

Pull Request - State: closed - Opened by GreatRSingh 11 months ago

#3664 - AddBaseXC and MulBaseXC

Pull Request - State: closed - Opened by GreatRSingh 11 months ago

#3663 - Access to Generator and Discriminator Losses in BasicMolGAN

Issue - State: open - Opened by moben1 11 months ago - 2 comments

#3662 - CI Unit tests fix

Pull Request - State: closed - Opened by shreyasvinaya 11 months ago

#3661 - Bumping torch 2.1.0 for dqc

Pull Request - State: closed - Opened by shaipranesh2 11 months ago

#3660 - Fix import-time side effects

Pull Request - State: open - Opened by joshuabambrick 11 months ago - 16 comments

#3659 - LinearOperator Base Class

Pull Request - State: closed - Opened by GreatRSingh 11 months ago

#3658 - Jax Test Fix

Pull Request - State: closed - Opened by GreatRSingh 11 months ago

#3657 - Documentation CI Fix

Pull Request - State: closed - Opened by GreatRSingh 11 months ago

#3656 - mypy fix

Pull Request - State: closed - Opened by GreatRSingh 11 months ago

#3655 - Base Grid

Pull Request - State: closed - Opened by GreatRSingh 11 months ago

#3654 - Fixes test on ci

Pull Request - State: closed - Opened by arunppsg 11 months ago - 2 comments

#3653 - Porting MetaLearning to PyTorch

Pull Request - State: open - Opened by NimishaDey 11 months ago - 1 comment

#3652 - Base Grid

Pull Request - State: closed - Opened by GreatRSingh 11 months ago - 1 comment

#3651 - Prepare_inputs behavior with nucleic acid lidands

Issue - State: open - Opened by nslats 11 months ago - 1 comment

GitHub / deepchem/deepchem issues and pull requests