Ecosyste.ms: Issues

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GitHub / deepchem/deepchem issues and pull requests

#3449 - Building vocabulary using grover vocabulary builder

Issue - State: closed - Opened by arunppsg over 1 year ago

#3448 - Weavegather torch

Pull Request - State: closed - Opened by NimishaDey over 1 year ago

#3447 - changes to electron sampler for ferminet

Pull Request - State: closed - Opened by shaipranesh2 over 1 year ago

#3446 - Porting DTNNGather Layer

Pull Request - State: closed - Opened by GreatRSingh over 1 year ago - 1 comment

#3445 - Highway Layer Porting to PyTorch

Pull Request - State: closed - Opened by Ash-29 over 1 year ago - 1 comment

#3444 - Porting of MolGANConvolutionLayer from tensorflow to pytorch

Pull Request - State: closed - Opened by shreyasvinaya over 1 year ago

#3442 - fixes in chemberta docstring

Pull Request - State: closed - Opened by arunppsg over 1 year ago - 2 comments

#3441 - Adding xc loss

Pull Request - State: open - Opened by advikavs over 1 year ago

#3437 - [WIP] Ferminet

Pull Request - State: open - Opened by shaipranesh2 over 1 year ago

#3436 - Porting DTNNStep Layer

Pull Request - State: closed - Opened by GreatRSingh over 1 year ago - 1 comment

#3435 - Fixed overwrite issue

Pull Request - State: open - Opened by datamit-tech over 1 year ago - 1 comment

#3434 - MolGAN Pytorch Porting

Pull Request - State: closed - Opened by shreyasvinaya over 1 year ago

#3432 - add copy button to code blocks

Pull Request - State: closed - Opened by arunppsg over 1 year ago - 2 comments

#3426 - Add mxmnet_featurizer and tests

Pull Request - State: closed - Opened by riya-singh28 over 1 year ago - 4 comments

#3425 - fix dockerfile v2

Pull Request - State: closed - Opened by ARY2260 over 1 year ago

#3423 - Loading BBBP dataset with DummyFeaturizer

Issue - State: closed - Opened by arunppsg over 1 year ago - 1 comment

#3420 - importing openmm errors in CI

Issue - State: open - Opened by ARY2260 over 1 year ago - 2 comments

#3412 - Adding evaluate method for MLM models

Pull Request - State: closed - Opened by arunppsg over 1 year ago - 2 comments

#3408 - How to construct a pl.DataModule to use with deepchem

Issue - State: closed - Opened by NadavQuris over 1 year ago

#3407 - fix featurization freesolv

Pull Request - State: open - Opened by ARY2260 over 1 year ago

#3406 - InfoMax3DModular

Pull Request - State: open - Opened by tonydavis629 over 1 year ago

#3405 - Principal Neighborhood Aggregnation model

Pull Request - State: open - Opened by tonydavis629 over 1 year ago

#3403 - There is a bug when I import deepChem

Issue - State: open - Opened by Spartanzhao over 1 year ago - 2 comments

#3402 - Warning or error before saving a dataset to a directory with pre-existing files

Issue - State: open - Opened by puddleglum56 over 1 year ago - 5 comments
Labels: Good First Contribution, Contribution Welcome

#3401 - Net3D network

Pull Request - State: open - Opened by tonydavis629 over 1 year ago

#3400 - Scaffold split on zinc15 dataset

Issue - State: open - Opened by arunppsg over 1 year ago

#3399 - Allow loading only specific tasks in zinc15 dataset

Pull Request - State: closed - Opened by arunppsg over 1 year ago

#3398 - Fix Euclidean distance in WeaveFeaturizer

Pull Request - State: open - Opened by jc32173 over 1 year ago

#3397 - 3d GNN layer

Pull Request - State: open - Opened by tonydavis629 over 1 year ago

#3396 - A descriptors list has been removed from RDKitDescriptors?

Issue - State: open - Opened by taidbui over 1 year ago - 3 comments
Labels: bug, Contribution Welcome

#3395 - PNA GNN

Pull Request - State: closed - Opened by tonydavis629 over 1 year ago

#3394 - Graph utils for 3dinfomax

Pull Request - State: closed - Opened by tonydavis629 over 1 year ago

#3393 - Shard size issue - DFT yaml loader

Pull Request - State: open - Opened by advikavs over 1 year ago

#3392 - PNA layers

Pull Request - State: closed - Opened by tonydavis629 over 1 year ago

#3391 - Encoder layers for 3D infomax

Pull Request - State: closed - Opened by tonydavis629 over 1 year ago - 1 comment

#3390 - Fixing load from pretrained for huggingFace Models

Pull Request - State: closed - Opened by arunppsg over 1 year ago

#3389 - Added support for Multitask regression task in HuggingFace models

Pull Request - State: closed - Opened by arunppsg over 1 year ago

#3388 - Added support for Multitask regression task in HuggingFace models

Pull Request - State: closed - Opened by arunppsg over 1 year ago

#3387 - Fix Tutorial 13 on Molecular Docking

Pull Request - State: closed - Opened by JoseAntonioSiguenza over 1 year ago - 1 comment

#3386 - XC loss

Pull Request - State: open - Opened by advikavs over 1 year ago

#3385 - MLP batchnorm

Pull Request - State: closed - Opened by tonydavis629 over 1 year ago

#3384 - Tutorial render order

Pull Request - State: closed - Opened by Yukino2002 over 1 year ago

#3383 - Updated Documentation

Pull Request - State: open - Opened by Ash-29 over 1 year ago - 1 comment

#3382 - chemberta in deepchem

Pull Request - State: closed - Opened by arunppsg over 1 year ago

#3381 - density profile loss function

Pull Request - State: closed - Opened by advikavs over 1 year ago

#3380 - Adding weights to DFT datasets

Pull Request - State: closed - Opened by advikavs over 1 year ago

#3379 - Is GPU mandatory for GCN model to run?

Issue - State: open - Opened by sumenties over 1 year ago

#3378 - RdkitConformerFeaturizer

Pull Request - State: closed - Opened by tonydavis629 over 1 year ago - 1 comment

#3377 - Adding DFT layers to docs table

Pull Request - State: closed - Opened by advikavs over 1 year ago - 1 comment

#3376 - Modifying calculations for polyatomic molecules

Pull Request - State: closed - Opened by advikavs over 1 year ago

#3375 - DeepGraphInfomaxLoss docs fix

Pull Request - State: closed - Opened by tonydavis629 over 1 year ago

#3374 - Add tutorial rendering orders as CSVs

Pull Request - State: closed - Opened by dibyam1101 over 1 year ago

#3373 - add GraphData subgraph, shortest length

Pull Request - State: closed - Opened by tonydavis629 over 1 year ago - 1 comment

#3372 - GNN Modular encoder layers

Pull Request - State: closed - Opened by tonydavis629 over 1 year ago

#3371 - Layers cheatsheet

Pull Request - State: closed - Opened by anoushka2000 over 1 year ago - 1 comment

#3370 - seed cannot work in the splitter.train_valid_test_split

Issue - State: open - Opened by yxnyu over 1 year ago - 1 comment

#3369 - Context pred GNN Modular

Pull Request - State: closed - Opened by tonydavis629 over 1 year ago

#3368 - MoleculeNet Cheatsheet

Pull Request - State: closed - Opened by JoseAntonioSiguenza over 1 year ago - 2 comments

#3367 - In tutorial notebooks: Update model argument split to splitter

Pull Request - State: open - Opened by yihuajack over 1 year ago

#3365 - Tutorial on XC Model

Pull Request - State: closed - Opened by advikavs over 1 year ago - 2 comments

#3364 - installation gpu version of deepchem from the source

Issue - State: closed - Opened by SoodabehGhaffari over 1 year ago - 2 comments

#3363 - DFT XC Model

Pull Request - State: closed - Opened by advikavs over 1 year ago

#3362 - Integrating Huggingface models in Deepchem

Pull Request - State: closed - Opened by arunppsg over 1 year ago

#3361 - fixing dqc workflows

Pull Request - State: closed - Opened by advikavs over 1 year ago

#3360 - fixing dqc workflows

Pull Request - State: closed - Opened by advikavs over 1 year ago

#3359 - fixing dqc pytest

Pull Request - State: closed - Opened by advikavs over 1 year ago

#3358 - DeepGraphInfomax GNNModular pretraining task

Pull Request - State: closed - Opened by tonydavis629 over 1 year ago

#3357 - Running deepchem on GPU

Issue - State: closed - Opened by SoodabehGhaffari over 1 year ago - 5 comments

#3356 - hyperparameter optimization

Issue - State: open - Opened by SoodabehGhaffari over 1 year ago - 2 comments

#3355 - Adding spin and charge properties to dft data

Pull Request - State: closed - Opened by advikavs over 1 year ago

#3354 - Add support for pytorch 2.0.0

Issue - State: closed - Opened by arunppsg over 1 year ago - 2 comments
Labels: Good Intermediate Contribution

#3353 - about seed in the data load

Issue - State: open - Opened by yxnyu over 1 year ago - 1 comment

#3352 - Docs for ci

Pull Request - State: closed - Opened by arunppsg over 1 year ago

#3351 - fixing dqc test

Pull Request - State: closed - Opened by advikavs over 1 year ago

#3350 - Masking tasks for GNN Modular

Pull Request - State: closed - Opened by tonydavis629 over 1 year ago

#3349 - PCBA raw dataset download

Issue - State: closed - Opened by Data-reindeer over 1 year ago - 2 comments

#3348 - remnants of #3336

Pull Request - State: closed - Opened by arunppsg over 1 year ago

#3347 - Port OntologyModel to PyTorch

Issue - State: open - Opened by rbharath over 1 year ago
Labels: Contribution Welcome, Good Intermediate Contribution

#3346 - DFT torch model

Pull Request - State: closed - Opened by advikavs over 1 year ago - 1 comment

#3345 - Google Colab: DMPNN Bug

Issue - State: closed - Opened by yxnyu over 1 year ago - 2 comments

#3344 - style: provider initial in capitalization README

Pull Request - State: closed - Opened by guspan-tanadi over 1 year ago - 1 comment

#3343 - Supervised GNNModular tasks

Pull Request - State: closed - Opened by tonydavis629 over 1 year ago

#3342 - removed macos installation steps in ci worfklow

Pull Request - State: closed - Opened by arunppsg over 1 year ago

#3339 - GNNModular

Pull Request - State: closed - Opened by tonydavis629 over 1 year ago

#3338 - Bug/advanced model training tutorial

Pull Request - State: open - Opened by Hrrsmjd over 1 year ago

#3335 - adding grover finetune model

Pull Request - State: closed - Opened by arunppsg over 1 year ago

#3334 - adding grover pretrain module

Pull Request - State: closed - Opened by arunppsg over 1 year ago - 1 comment

#3333 - Cleaning docstring for grover layers

Pull Request - State: closed - Opened by arunppsg over 1 year ago

#3331 - Update documentation of BasicMolGANModel

Pull Request - State: open - Opened by shreyasvinaya over 1 year ago - 3 comments

#3330 - Add MoleculeNet Cheatsheet

Issue - State: closed - Opened by rbharath over 1 year ago - 1 comment
Labels: Good First Contribution

#3329 - Removing duplicate grover test

Pull Request - State: closed - Opened by arunppsg over 1 year ago

#3326 - Add a Layers Cheatsheet

Issue - State: open - Opened by rbharath over 1 year ago - 3 comments
Labels: Good First Contribution

#3322 - add max size feature to grover vocabulary

Pull Request - State: closed - Opened by arunppsg over 1 year ago - 1 comment

#3319 - removed torch-scatter and torch-sparse from dependency

Pull Request - State: closed - Opened by arunppsg over 1 year ago

#3316 - Wrapper to use hugging face algorithms for building vocabulary

Pull Request - State: closed - Opened by arunppsg over 1 year ago

#3312 - extracting attributes for grover model from batch graph

Pull Request - State: closed - Opened by arunppsg over 1 year ago - 1 comment

#3311 - Improvements to code formatting ci

Pull Request - State: closed - Opened by arunppsg over 1 year ago

#3309 - removing scipy pin

Pull Request - State: closed - Opened by arunppsg over 1 year ago - 2 comments