Commits · 011656fd968f0f620d528ec25a055aab3e2959cd · OpenDAS / dgl

14 Apr, 2020 1 commit

[DGL-LifeSci] Weave for Molecular Property Prediction (#1441) · 011656fd

jjhu94 authored Apr 15, 2020



* featurize for weave model

* weave module for molecular graphs

* Update

* completed weave model

* update the whole weave model

* Update

* update atom (node) features

'

* "featurizer"

* Add files via upload

add edge featurizer

* Add files via upload

* Update

* Update

* Update

* Update

* Update

* Update

* Update

* Update

* Update

* Update

* Update

* Update

* Update

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Co-authored-by: mufeili <mufeili1996@gmail.com>

011656fd

08 Feb, 2020 1 commit
- [DGL-LifeSci] Fix broken links (#1248) · 3f0c1005
  Mufei Li authored Feb 08, 2020
```
* Fix

* Update
```
  3f0c1005
03 Feb, 2020 1 commit

[DGL-LifeSci] Migration and Refactor (#1226) · 828a5e5b

Mufei Li authored Feb 04, 2020

* First commit

* Update

* Update splitters

* Update

* Update

* Update

* Update

* Update

* Update

* Migrate ACNN

* Fix

* Fix

* Update

* Update

* Update

* Update

* Update

* Update

* Finish classification

* Update

* Fix

* Update

* Update

* Update

* Fix

* Fix

* Fix

* Update

* Update

* Update

* trigger CI

* Fix CI

* Update

* Update

* Update

* Add default values

* Rename

* Update deprecation message

828a5e5b

25 Oct, 2019 1 commit
- [Model Zoo] AttentiveFP (#955) · 52c7ef49
  Mufei Li authored Oct 26, 2019
```
* Update

* Fix style

* Update

* Update

* Fix

* Update

* Update
```
  52c7ef49
07 Sep, 2019 1 commit

[Model Zoo] Refactor Model Zoo for Chemistry (#839) · 189c2c09

Mufei Li authored Sep 07, 2019

* Update

* Update

* Update

* Update fix

* Update

* Update

* Refactor

* Update

* Update

* Update

* Update

* Update

* Update

* Fix style

189c2c09

27 Aug, 2019 2 commits

[Model Zoo] GAT on Tox21 (#793) · e590feeb

Mufei Li authored Aug 28, 2019

* GAT

* Fix mistake

* Fix

* hotfix

* Fix

* Fix

* Fix

* Fix

* Fix

* Fix

* Fix

* Update

* Update

* Update

* Fix style

* Hotfix

* Hotfix

* Hotfix

* Fix

* Fix

* Update

* CI trial

* Update

* Update

* Update

e590feeb

[Model Zoo] Clean up for Alchemy dataset (#800) · 331337fe
Mufei Li authored Aug 28, 2019
```
* Make dataset framework agnostic

* Update

* Update

* Fix

* Remove unused import
```
331337fe

26 Aug, 2019 1 commit

[Model Zoo] Molecule Regression (#779) · 3bc73931

lunar authored Aug 26, 2019

* [Model] MPNN

* [Model] MPNN 🔨 reorganize the mpnn/sch/mgcn model & alchemy dataset

* [Model] MPNN alchemy dataloader refactoring

* [Model] Chem model zoo minor change

* [Model] Chem Model Zoo 🔥 remove old samples

* [Model Zoo] molecule regression minor change

* Fix dataset import

* Fix dataset import

* [Model Zoo] molecule regression test set

* [Model Zoo] molecule prediction MPNN model hyperparameter tuning

* [Model Zoo] molecule prediction ✏ mpnn performance update

3bc73931

15 Aug, 2019 1 commit

[Model Zoo] Refactor GCN on Tox21 (#766) · cd9fb7ba

Mufei Li authored Aug 16, 2019

* [Model zoo] Model zoo (#765)

* tox21

* fix ci

* fix ci

* fix urls to url

* add doc

* remove binary

* model zoo

* test

* markdown

* fix typo

* fix typo

* fix typo

* raise error

* fix lint

* remove unnecessary

* fix doc

* fix

* fix

* fix

* fix

* fix

* fix

* Update

* CI

* Fix

* Fix

* Fix

* Fix

* Fix

* CI

cd9fb7ba