DeepGraphLearning/torchdrug issues and pull requests

#255 - Has this project stopped being maintained?

Issue - State: open - Opened by LYZ02 28 days ago

#254 - #236 Issue in atom2valence Solved

Pull Request - State: open - Opened by Shashank1202 about 1 month ago

#253 - black format

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

#252 - [Solved: share of training data kept in task/KnowledgeGraphCompletion/preprocess]

Issue - State: closed - Opened by jnaeg 3 months ago

#251 - Fix: Corrected syntax in PyTorch version retrieval command

Pull Request - State: open - Opened by 950288 3 months ago

#250 - Data room 01

Pull Request - State: closed - Opened by benjaminwfriedman 4 months ago

#249 - Quick Start problem. RuntimeError: Error building extension 'torch_ext'

Issue - State: open - Opened by SatorioK 5 months ago

#100 - constrained property optimization

Issue - State: open - Opened by dgm2 over 2 years ago - 1 comment

#99 - Unknown atom type 79

Issue - State: open - Opened by aminemosbah over 2 years ago - 1 comment

#98 - Information on reaction classes in Retrosynthesis Prediction

Issue - State: closed - Opened by yyc776 over 2 years ago

#97 - Error when Changing environment: Ninja is required to load C++ extensions

Issue - State: open - Opened by ChifengWoo over 2 years ago - 3 comments

#96 - Error when ConcatDataset: TypeError: super(type, obj): obj must be an instance or subtype of type

Issue - State: open - Opened by ChifengWoo over 2 years ago - 3 comments

#95 - Error when loading the QM9 dataset.

Issue - State: open - Opened by zlpure over 2 years ago - 1 comment

#94 - Can I obtain numerical data about Molecule Property Prediction benchmark instead of bar chart?

Issue - State: open - Opened by shiokoo over 2 years ago - 2 comments

#93 - fix: RuntimeError in GraphIsomorphismNetwork #92

Pull Request - State: closed - Opened by kanojikajino over 2 years ago

#92 - RuntimeError in GraphIsomorphismNetwork

Issue - State: closed - Opened by kanojikajino over 2 years ago - 2 comments

#91 - Error in load dataset

Issue - State: closed - Opened by GanjinZero over 2 years ago - 2 comments

#90 - Are pretrained weights available for GCPN and GraphF

Issue - State: open - Opened by VIGNESHinZONE over 2 years ago - 2 comments

#89 - Error when loading static_dict

Issue - State: closed - Opened by jwzhi over 2 years ago - 2 comments

#88 - Apple Silicon

Issue - State: closed - Opened by utkusaglm over 2 years ago - 4 comments

#87 - Adversarial reward in GCPN

Issue - State: open - Opened by tinymd over 2 years ago - 1 comment

#86 - Retrosynthesis Example

Issue - State: open - Opened by vthost over 2 years ago - 5 comments

#85 - The Subset class imported from torch.utils.data isn't Configurable

Issue - State: closed - Opened by Oxer11 over 2 years ago - 1 comment

#84 - fix: RuntimeError if batch has only invalid mols

Pull Request - State: closed - Opened by jannisborn over 2 years ago - 3 comments

#83 - Runtime Error in graph.py

Issue - State: closed - Opened by jannisborn over 2 years ago - 1 comment

#82 - AssertionError in num_relation

Issue - State: open - Opened by jannisborn over 2 years ago - 3 comments

#81 - Dealing with under/over - fitting based on epochs

Issue - State: closed - Opened by Samek24 over 2 years ago - 3 comments

#80 - Code missing in the documentation of torchdrug.data.feature

Issue - State: open - Opened by zsyJosh over 2 years ago - 1 comment

#79 - only 3 types of bond?

Issue - State: closed - Opened by levlai over 2 years ago - 1 comment

#78 - Contributing

Issue - State: open - Opened by farhad-abdi over 2 years ago - 5 comments

#77 - Conflict with torch due to overwritten modules

Issue - State: closed - Opened by jannisborn over 2 years ago - 4 comments
Labels: help wanted

#76 - import datasets issue for torchdrug in google colab

Issue - State: closed - Opened by wdon021 over 2 years ago - 2 comments

#75 - OSError : undefined symbol: _ZSt28__throw_bad_array_new_lengthv

Issue - State: closed - Opened by shivance over 2 years ago - 1 comment

#74 - Documentation for the W&B Logger

Pull Request - State: closed - Opened by manangoel99 over 2 years ago - 3 comments

#73 - Atom vocabulary and Atom valence map hardcoded and is limited

Issue - State: closed - Opened by Jblauvs over 2 years ago - 2 comments

#72 - Redesign of the meter logger and integration of the Weights and Biases logger

Pull Request - State: closed - Opened by manangoel99 over 2 years ago - 7 comments

#71 - Pretrained Molecular Representations - Training GIN prior passing it to InfoGraph

Issue - State: open - Opened by vladimirkovacevic over 2 years ago - 6 comments

#70 - Implement `PackedGraph.to()`

Pull Request - State: closed - Opened by cthoyt over 2 years ago - 2 comments

#69 - KnowledgeGraphCompletion interpretation

Issue - State: closed - Opened by Orbifold over 2 years ago - 4 comments

#68 - Use `class-resolver` for readouts and enable choosing `MaxReadout`

Pull Request - State: open - Opened by cthoyt over 2 years ago - 9 comments

#67 - [Feature Request] Faster loading of csv files into MoleculeDataset objects

Issue - State: open - Opened by manangoel99 over 2 years ago - 1 comment

#66 - Does someone has access to MedDRA database?

Issue - State: open - Opened by voidpunk over 2 years ago

#65 - Is there or would it make sense to have more integration with Pytorch Geometric?

Issue - State: open - Opened by PabloAMC over 2 years ago - 2 comments

#64 - Embedding propagation

Issue - State: open - Opened by flpgrz over 2 years ago

#63 - model weights for the pre-trained graph models

Issue - State: open - Opened by katerinavr over 2 years ago - 2 comments
Labels: enhancement

#62 - train errors in Synthon Completion part of Retrosynthesis tutorial

Issue - State: closed - Opened by Drlittlelab over 2 years ago - 1 comment
Labels: bug

#61 - torchdrug can't be installed on modern releases of python (i.e., py39 and py310)

Issue - State: open - Opened by cthoyt over 2 years ago - 8 comments

#60 - Incomprehensible labels of dataset categories

Issue - State: open - Opened by voidpunk over 2 years ago - 2 comments

#59 - Added GuacaMol Dataset to torchdrug

Pull Request - State: open - Opened by adiv5 almost 3 years ago

#58 - Speedup dataset lazy loading

Pull Request - State: closed - Opened by wconnell almost 3 years ago - 2 comments

#57 - Citation

Issue - State: closed - Opened by benedekrozemberczki almost 3 years ago - 1 comment

#56 - What all molecule generation models can be used?

Issue - State: closed - Opened by ritwizsinha almost 3 years ago - 1 comment

#55 - Loss doesn't require grad. Did you define any loss in the task?

Issue - State: closed - Opened by haifangong almost 3 years ago - 2 comments

#54 - Some questions about KnowledgeBaseGraphAttentionNetwork model

Issue - State: closed - Opened by fridayL almost 3 years ago - 2 comments

#53 - Shape mismatch error in the GraphConv layer

Issue - State: closed - Opened by Oxer11 almost 3 years ago - 1 comment
Labels: bug

#52 - How to determine the "node_feature" and "edge_feature"?

Issue - State: open - Opened by zhanhl316 almost 3 years ago - 2 comments
Labels: documentation

#51 - graph.visualize(titles, figure_size=(3, 3.5), num_row=1) can not show the generated image

Issue - State: closed - Opened by JianBin-Liu almost 3 years ago - 2 comments

#50 - ImportError:DLL load failed: 找不到指定模块

Issue - State: closed - Opened by JianBin-Liu almost 3 years ago - 4 comments
Labels: duplicate

#49 - An error:TypeError: metaclass conflict: the metaclass of a derived class must be a (non-strict) subclass of the metaclasses of all its bases

Issue - State: closed - Opened by JianBin-Liu almost 3 years ago - 5 comments
Labels: compatibility

#48 - Customized target for retrosynthesis

Issue - State: closed - Opened by juliachen123 almost 3 years ago - 11 comments
Labels: enhancement

#47 - Fix https://github.com/DeepGraphLearning/torchdrug/issues/35

Pull Request - State: closed - Opened by OPAYA almost 3 years ago - 1 comment

#46 - How to evaluate molecule generation models?

Issue - State: closed - Opened by chaitjo almost 3 years ago - 10 comments

#45 - Add to use molecule 3D conformer

Pull Request - State: open - Opened by OPAYA almost 3 years ago - 2 comments

#44 - pretrained model serving

Issue - State: open - Opened by wconnell almost 3 years ago - 5 comments
Labels: enhancement

#43 - An issue on Retrosynthesis Tasks

Issue - State: closed - Opened by w1u2d3i4 about 3 years ago - 2 comments
Labels: duplicate

#42 - Fail to train synthon completion in retrosynthesis: Pre-condition Violation

Issue - State: closed - Opened by KiddoZhu about 3 years ago - 1 comment
Labels: bug

#41 - example 中的例子不能完美运行

Issue - State: closed - Opened by CuiDachao about 3 years ago - 2 comments
Labels: bug

#40 - Json dump of solver.config_dict() fails with TypeError: Object of type Subset is not JSON serializable | in train_set

Issue - State: closed - Opened by schinto about 3 years ago - 1 comment
Labels: duplicate

#39 - Functionality for Explainable Graph Neural Networks?

Issue - State: open - Opened by schinto about 3 years ago - 1 comment

#38 - undefined symbol: _ZNK2at6Tensor6deviceEv

Issue - State: closed - Opened by kellpossible about 3 years ago - 4 comments

#37 - How are missing values treated in regression model training for property prediction?

Issue - State: open - Opened by schinto about 3 years ago - 1 comment

#36 - ChEMBLFiltered fails with FileNotFoundError

Issue - State: closed - Opened by schinto about 3 years ago - 1 comment
Labels: bug

#35 - PCQM4M-LSC dataset

Issue - State: closed - Opened by schinto about 3 years ago
Labels: enhancement

#34 - Is it correct to have warnings of unknown value in feature.py?

Issue - State: open - Opened by schinto about 3 years ago - 3 comments

#33 - ZINC2m IsADirectoryError in utils.get_line_count(path)

Issue - State: closed - Opened by schinto about 3 years ago - 2 comments
Labels: bug

#32 - RDKit Error when preparing the USPTO dataset

Issue - State: closed - Opened by nuistcz about 3 years ago - 1 comment
Labels: bug

#31 - Tutorial Goal-directed molecule generation: UnboundLocalError: local variable 'sascorer' referenced before assignment

Issue - State: closed - Opened by schinto about 3 years ago - 1 comment

#30 - AttributeError: 'USPTO50k' object has no attribute 'lazy'

Issue - State: closed - Opened by schinto about 3 years ago - 2 comments

#29 - JIT crash when running `generalized_spmm` and `_rspmm` on macOS

Issue - State: closed - Opened by migalkin about 3 years ago - 2 comments
Labels: installation

#28 - The error when run tutorial of retrosynthesis

Issue - State: closed - Opened by Drlittlelab about 3 years ago - 5 comments
Labels: documentation

#27 - How to add a custom data?

Issue - State: open - Opened by schinto about 3 years ago - 7 comments
Labels: documentation

#26 - Saving model in Get Started guide: TypeError: Object of type Subset is not JSON serializable

Issue - State: closed - Opened by schinto about 3 years ago - 1 comment
Labels: bug

#25 - How to install torchdrug in conda without updating too many dependencies?

Issue - State: open - Opened by Junyoungpark about 3 years ago - 1 comment

#24 - fix some bugs.

Pull Request - State: closed - Opened by DaShenZi721 about 3 years ago - 1 comment

#23 - How to use the generation model to optimize specific molecules

Issue - State: closed - Opened by Yongrui-Wang about 3 years ago - 3 comments
Labels: enhancement

#22 - G2Gs retrosynthesis performance can not be reproduced?

Issue - State: closed - Opened by chaoyan1037 about 3 years ago - 3 comments

#21 - avoid downloading datasets repeatedly.fix some bugs.

Pull Request - State: closed - Opened by DaShenZi721 about 3 years ago - 2 comments

#20 - How to load an existing checkpoint and train it for more epochs

Issue - State: open - Opened by scintiller about 3 years ago - 3 comments

#19 - How to use MOSES train/test/testSF dataset in Torchdrug

Issue - State: open - Opened by scintiller about 3 years ago - 5 comments
Labels: enhancement

#18 - UnboundLocalError: local variable 'sascorer' referenced before assignment in Tutorials：Molecule Generation

Issue - State: closed - Opened by Yongrui-Wang about 3 years ago - 4 comments
Labels: bug

#17 - Running quick start RuntimeError: Ninja is required to load C++ extensions

Issue - State: closed - Opened by yrq3027 about 3 years ago - 3 comments

#16 - KeyError: 'graph' in Tutorials :Property Prediction

Issue - State: closed - Opened by Yongrui-Wang about 3 years ago - 4 comments
Labels: bug

#15 - Upgrading PyTorch from 1.4 to 1.5 has made the code work fine.

Issue - State: open - Opened by scintiller about 3 years ago

#14 - MOSES dataset: AttributeError: 'NoneType' object has no attribute 'edge_list'

Issue - State: closed - Opened by scintiller about 3 years ago - 2 comments
Labels: duplicate

#13 - `import torchdrug` will result in GUI of matplotlib use agg

Issue - State: open - Opened by DreamMemory001 about 3 years ago - 2 comments
Labels: compatibility

#12 - RuntimeError: shape mismatch: value tensor of shape [28] cannot be broadcast to indexing result of shape [0]

Issue - State: closed - Opened by sleeper2173 about 3 years ago - 2 comments
Labels: bug

#11 - Is there or will there be support for fine-tuning based on the property prediction task (i.e., weight transfer functionality) ?

Issue - State: closed - Opened by asboppana about 3 years ago - 2 comments
Labels: question

#10 - Trying to work with MOSES Dataset

Issue - State: closed - Opened by leosv123 about 3 years ago - 3 comments
Labels: bug

#9 - Update README.md

Pull Request - State: closed - Opened by jspisak about 3 years ago - 2 comments

#8 - ImportError: No module named 'torch_ext'

Issue - State: open - Opened by YiZhang025 about 3 years ago - 14 comments

GitHub / DeepGraphLearning/torchdrug issues and pull requests