| b340655 | Mufei Li | 13 May 2021, 14:17:05 UTC | [Release] 0.2.8 (#147) * Update * Update Co-authored-by: Ubuntu <ubuntu@ip-172-31-30-148.us-west-2.compute.internal> | 13 May 2021, 14:17:05 UTC |
| 18021ad | Mufei Li | 13 May 2021, 14:01:07 UTC | Update (#146) Co-authored-by: Ubuntu <ubuntu@ip-172-31-30-148.us-west-2.compute.internal> | 13 May 2021, 14:01:07 UTC |
| c48700d | Mufei Li | 11 May 2021, 04:28:57 UTC | Update (#145) Co-authored-by: Ubuntu <ubuntu@ip-172-31-30-148.us-west-2.compute.internal> | 11 May 2021, 04:28:57 UTC |
| 2fbf5fd | Mufei Li | 25 April 2021, 16:32:41 UTC | Update README.md | 25 April 2021, 16:32:41 UTC |
| 36b5e85 | Mufei Li | 25 April 2021, 15:00:06 UTC | [Release] 0.2.7 (#142) * Update * Update * Update Co-authored-by: Ubuntu <ubuntu@ip-172-31-59-108.us-west-2.compute.internal> | 25 April 2021, 15:00:06 UTC |
| 8febcce | Mufei Li | 18 April 2021, 17:59:47 UTC | Fix JTVAE (#141) * Update * Update * Update * Update * Update * Update * update * Update * Update * Update * Update * Update * Update * Update * Update * Update * Update * Update * Update * Update * Update * update * update * Update * Update * Update * Update * update * Update * Update * Update * Update * Update * Update * Update * Update * Update * Update * Update * Update * Update * Update * Update * Update * Update * Update * Fix * Update * Update * Update * Update * Update * Update * Update * Update * Update * Update * Update * Update * Update * Update * Update * Update * Update * Update * Update * Update * Update * Update * Update * Update * Update * Update * Update * Update * Update * Fix | 18 April 2021, 17:59:47 UTC |
| d781b80 | Vignesh Venkataraman | 10 March 2021, 08:29:08 UTC | Adding PAGTN model with tests (#139) * Adding PAGTN model with tests * Fixing linting errors * Fixing class name to PAGTNGNN * docs fix * Fixing docs v2 * Doc fix v3 * lint fix | 10 March 2021, 08:29:08 UTC |
| 5daece4 | Vignesh Venkataraman | 10 March 2021, 08:24:11 UTC | Adding PAGTN featurizers along with tests (#138) * Adding PAGTN featurizers along with tests * Fixing linting 1 * Fixing after first review * Fixing linting * Minor fix * Fixing path feature docs * Doc fix for path feturizer | 10 March 2021, 08:24:11 UTC |
| 7093cf1 | Mufei Li | 04 March 2021, 15:40:52 UTC | Update (#133) | 04 March 2021, 15:40:52 UTC |
| 9a892fd | Martin Volk | 17 February 2021, 05:31:30 UTC | In rexgen example: Enabled reactants and products without bonds. (#135) * In rexgen example: Enabled reactants and products without bonds. In dgllife: Enable graphs without edges in WLN. * Add placeholder for molecules without edges. Co-authored-by: Martin Volk <m.volk@apheris.com> | 17 February 2021, 05:31:30 UTC |
| 367c79b | Martin Volk | 19 January 2021, 17:06:20 UTC | In rexgen example: Enable training on CUDA-supporting maching and evaluation on non-CUDA-supporting machine. (#131) | 19 January 2021, 17:06:20 UTC |
| 89be5a3 | Mufei Li | 10 January 2021, 06:38:26 UTC | Disable Caching Molecular Graphs by Default (#129) * Update * Update * Update * Update * Update * Update * Fix * Update * Update * Update * Update | 10 January 2021, 06:38:26 UTC |
| 69c11a9 | Wenxuan Fan | 10 January 2021, 04:13:29 UTC | [Example] Pre-train GNNs (#110) * [Example] Pretrain_gnns * Change pretrain_gnns location * Create README.md * Fix README.md * Update README.md * Update pretrain_masking.py * Update pretrain_supervised.py * Update pretrain_masking.py * Update * Update * Fix * Update * Improve performance * Fix * Update * Update pretrain_supervised.py * Support custom datasets * Update README.md * Fix typo * Update gin_predictor.py to support skipping readout * Update pretrain_masking.py model * Update * Merge datasets * Update * Create classification.py * Bugfix * Bugfix * Fix gin_predictor.py Support skipping the top linear layer * Update gin_predictor.py Support skipping the readout and top linear layer * Update utils.py * Update pretrain_masking.py * Update * Update .gitignore * Update utils.py * Update pretrain_supervised.py * Update pretrain_masking.py * Update classification.py * Update README.md Update experiment results * Update README.md * Fix * Update * Update * Update pretrain_masking.py * Update pretrain_supervised.py * Update README.md * Update * Update gin_predictor.py * Update gin_predictor.py * Delete model.py * Update * Update * Update * Update * Update * Update * Update * Update Co-authored-by: Mufei Li <mufeili1996@gmail.com> | 10 January 2021, 04:13:29 UTC |
| 53ebccf | Mufei Li | 09 January 2021, 09:19:45 UTC | Update CONTRIBUTORS.md | 09 January 2021, 09:19:45 UTC |
| 0b14d9a | mar-volk | 09 January 2021, 09:17:31 UTC | Fixed bug in rexgen example to enable evaluation on CPU. (#128) Co-authored-by: Martin Volk <m.volk@apheris.com> | 09 January 2021, 09:17:31 UTC |
| 3f07d1f | Mufei Li | 04 January 2021, 11:28:15 UTC | Update contributors (#125) * Update CONTRIBUTORS.md * Update sum_and_max.py * Update nf.py | 04 January 2021, 11:28:15 UTC |
| 033bcb5 | xnouhz | 04 January 2021, 10:51:43 UTC | [fix] AttentiveFPBondFeaturizer (#124) | 04 January 2021, 10:51:43 UTC |
| c5b8a62 | Mufei Li | 04 January 2021, 05:50:54 UTC | Support Neural Fingerprint for Custom Datasets and MoleculeNet (#122) * Update * Update * Update * Update * Update * Update * Update * Fix * Update * Update | 04 January 2021, 05:50:54 UTC |
| 1fe3d42 | Mufei Li | 03 January 2021, 08:58:16 UTC | [Test] Add Test for Neural Fingerprint (#121) * Update * Update | 03 January 2021, 08:58:16 UTC |
| f08db3d | Mufei Li | 03 January 2021, 08:42:33 UTC | Update (#120) | 03 January 2021, 08:42:33 UTC |
| ee906f9 | Mufei Li | 24 December 2020, 18:17:14 UTC | Update (#118) | 24 December 2020, 18:17:14 UTC |
| 83bd961 | Mufei Li | 22 December 2020, 10:15:22 UTC | Update README.md | 22 December 2020, 10:15:22 UTC |
| 30aa61c | Mufei Li | 14 December 2020, 17:47:17 UTC | Hot Fix for Reaction Center Prediction (#116) * Update * Update * Update * Update * Update * Update * Update * Update | 14 December 2020, 17:47:17 UTC |
| 45ac277 | Mufei Li | 14 December 2020, 05:33:23 UTC | Update index.rst | 14 December 2020, 05:33:23 UTC |
| 54be3c0 | Mufei Li | 14 December 2020, 05:26:44 UTC | Update (#115) | 14 December 2020, 05:26:44 UTC |
| ae04914 | Mufei Li | 14 December 2020, 05:02:47 UTC | Update (#114) | 14 December 2020, 05:02:47 UTC |
| 45234f8 | mufeili | 11 December 2020, 19:22:58 UTC | Update | 11 December 2020, 19:22:58 UTC |
| c6fe2f2 | Pavol Drotar | 10 December 2020, 05:52:06 UTC | Update import from dgl to dgl.data.utils (#111) | 10 December 2020, 05:52:06 UTC |
| 112ecb1 | Mufei Li | 25 November 2020, 17:18:08 UTC | Update README.md | 25 November 2020, 17:18:08 UTC |
| 45d8405 | Mufei Li | 20 November 2020, 09:31:10 UTC | Update CONTRIBUTORS.md | 20 November 2020, 09:31:10 UTC |
| b0736fd | JoshuaMeyers | 19 November 2020, 03:23:25 UTC | respect sanitize molecule flag when removing hydrogens (#109) | 19 November 2020, 03:23:25 UTC |
| 9723c07 | Mufei Li | 28 October 2020, 16:48:10 UTC | Update to 0.2.6 (#106) * Update * Update | 28 October 2020, 16:48:10 UTC |
| e4a8408 | Mufei Li | 28 October 2020, 15:50:44 UTC | Pre-trained Models on MoleculeNet (#104) * Fix * Fix * Fix * Fix * Fix * Fix * Fix * Fix * Fix * Fix * Update * Fix * Update * Update * Update * Update * Update * Update * Update * Update * Update * Update * Update * Fix * Update * Update * Update * Update * Update * Update * Fix * Fix * Fix * Fix * Fix * Update * Fix * Update * Update * Update * Update * Update * Update * Update * Update * Update * Update * Update * Update * Update * Update * Update * Update * Update * Update * Update * Update * Update * Update * Update * Fix * Update * Update * Update * Fix * Update * Update * Update * Update * Update * Update * Fix * Update * Update * Update * Update * Update * Update * Update * Update * Update * Update * Update * Update * Update * Update * Update * Update * Update * Update * Update * Fix * Update * Update * Update * Update * Update * Update * Update * Update * Update * Update * Update * Update * Fix * Update * Update * Update * Update * Update * Update * Update * Update * Update * Update * Update * Fix * Update * Update * Update * Fix * Update * Update * Update * Update * Update * Update * Update * Update * Update * Update * Update * Update * Update * Update * update * Update * Update * Update * Update * Update * Update * Update * Update * Update * Update * Update * Update * Update * Update * Update * Update * Update * Update * Update * Update * Update * Update * Update * Update * Update * Update * Updateg * Update | 28 October 2020, 15:50:44 UTC |
| ecd95c9 | Mufei Li | 06 October 2020, 08:10:19 UTC | Fiix (#103) | 06 October 2020, 08:10:19 UTC |
| a2c0a80 | Mufei Li | 24 September 2020, 08:22:23 UTC | [Rexgen] Fix for DGL 0.5 (#96) * Fix * Update * Update Co-authored-by: Ubuntu <ubuntu@ip-172-31-48-182.us-west-2.compute.internal> | 24 September 2020, 08:22:23 UTC |
| 0550e45 | Mufei Li | 17 September 2020, 19:30:26 UTC | [Release] Update to version 0.2.5 (#94) * Update version * Update | 17 September 2020, 19:30:26 UTC |
| 7a910d0 | Mufei Li | 14 September 2020, 16:57:24 UTC | [JTVAE] Update for DGL 0.5 (#91) * Update * Fix * Fix * Fix * Fix * Update * Update * Fix * Fix * Fix * Fix * Fix * Update * Fix * Fix * Fix * Fix * Fix * Fix * Fix * Fix * Update * Update * Fix * Update * Update * Fix * Fix * Fix * Update * Update * Update * Fix * Fix * Fix * Update * Update * Fix * Update * Update * Update * Update * Fix * Update * Fix * Update * Fix * Fix * Fix * Update * Update * Fix * Fix * Update * Fix * Fix | 14 September 2020, 16:57:24 UTC |
| b532efe | Mufei Li | 01 September 2020, 14:51:38 UTC | Update splitters.py | 01 September 2020, 14:51:38 UTC |
| bbd1949 | Mufei Li | 01 September 2020, 14:48:04 UTC | Update CONTRIBUTORS.md | 01 September 2020, 14:48:04 UTC |
| 4cf3793 | Krishna Sirumalla | 01 September 2020, 14:30:53 UTC | MurckoScaffold Fix (#85) * add murcko decompose and assert statements * fix bug * fix test indices * delete debugging print statements * delete includeChirality arg * delete includeChirality in tests and k fold split * delete debug statements * fix linting and delete arg docs Co-authored-by: Mufei Li <mufeili1996@gmail.com> | 01 September 2020, 14:30:53 UTC |
| 75acff5 | Mufei Li | 30 August 2020, 15:26:56 UTC | [Dataset] Hot Fix for Invalid Molecules (#87) * Fix * Update * Fix * Add MUV * Add HIV * Add BACE * Update * Fix | 30 August 2020, 15:26:56 UTC |
| 32b14bd | Mufei Li | 30 August 2020, 12:07:06 UTC | [Dataset] Add Datasets BBBP, ToxCast, SIDER, ClinTox (#86) * Fix * Update * Fix * Add MUV * Add HIV * Add BACE * Update | 30 August 2020, 12:07:06 UTC |
| b014174 | Mufei Li | 28 August 2020, 19:10:09 UTC | [Dataset] BACE (#83) * Fix * Update * Fix * Add MUV * Add HIV * Add BACE | 28 August 2020, 19:10:09 UTC |
| e3d0c6a | Mufei Li | 28 August 2020, 12:46:08 UTC | [Dataset] Add HIV from MoleculeNet (#82) * Fix * Update * Fix * Add MUV * Add HIV | 28 August 2020, 12:46:08 UTC |
| 6759b28 | Mufei Li | 28 August 2020, 10:51:53 UTC | [Dataset] MUV from MoleculeNet (#81) * Fix * Update * Fix * Add MUV | 28 August 2020, 10:51:53 UTC |
| 1d51422 | Mufei Li | 28 August 2020, 08:30:47 UTC | [Example] Support PR AUC for Classification on CSV Datasets (#80) * Fix * Update * Fix | 28 August 2020, 08:30:47 UTC |
| 833aa58 | Mufei Li | 28 August 2020, 07:47:31 UTC | [Eval] Add Support for PR AUC Metric (#79) * Fix * Update | 28 August 2020, 07:47:31 UTC |
| 0fa1162 | Mufei Li | 27 August 2020, 18:10:45 UTC | [Dataset] Fix for Downloading Datasets (#78) * Fix * Trigger CI | 27 August 2020, 18:10:45 UTC |
| dc96092 | Mufei Li | 27 August 2020, 09:00:22 UTC | [Example] Bug Fix for Molecular Property Prediction on A CSV Dataset (#76) * PCBA * Update * Fix * Fix * Fix * Fix * Fix * Fix * Fix * Fix AttentiveFP | 27 August 2020, 09:00:22 UTC |
| 7095532 | Mufei Li | 27 August 2020, 08:57:03 UTC | [Dataset] Add Classification Datasets of MoleculeNet (#61) * PCBA * Update * Fix * Fix * Fix * Fix * Fix * Fix * Fix | 27 August 2020, 08:57:03 UTC |
| b27d522 | Mufei Li | 24 August 2020, 17:40:51 UTC | Fix (#75) | 24 August 2020, 17:40:51 UTC |
| da13842 | Mufei Li | 24 August 2020, 16:34:57 UTC | [Data Preprocessing] Support for Virtual Nodes in Graph Construction and Featurization (#74) * Fix * Fix * Support for virtual nodes * Fix | 24 August 2020, 16:34:57 UTC |
| bc1b793 | Mufei Li | 24 August 2020, 13:17:07 UTC | Fix (#73) | 24 August 2020, 13:17:07 UTC |
| 6e2d2e6 | Mufei Li | 23 August 2020, 20:38:00 UTC | [Fix] Migrate to 0.5 (#72) * Fix * Fix * Fix * Fix * Fix * Fix * Fix * Fix * Update * Fix * Fix * Fix * Fix * Fix * Fix * Fix * Fix * Fix * Fix * Fix * Fix * Fix * Fix * Fix | 23 August 2020, 20:38:00 UTC |
| 0d27271 | Krishna Sirumalla | 23 August 2020, 12:45:44 UTC | Add self_loop to mol_to_bigraph in UnlabeledSMILES if any model from GIN is used for inference (#66) * self loop fix for UnlabeledSMILES * delete print statement Co-authored-by: Mufei Li <mufeili1996@gmail.com> | 23 August 2020, 12:45:44 UTC |
| e0563ac | Mufei Li | 22 August 2020, 20:04:36 UTC | Migrate to DGL 0.5 (#71) * Update * Update * Fix * Fix * Fix * Fix * Fix * Fix * Fix * Fix * Fix * Fix * Fix * Fix * Fix * Fix * Fix * Fix | 22 August 2020, 20:04:36 UTC |
| 56f4bd3 | Sooheon Kim | 21 August 2020, 08:17:45 UTC | Add parallel processing to MoleculeCSVDataset using joblib (#67) Co-authored-by: Mufei Li <mufeili1996@gmail.com> | 21 August 2020, 08:17:45 UTC |
| a28f6db | Yangkang Zhang | 20 August 2020, 16:50:13 UTC | Support For GuacaMol (#69) * Support For GuacaMol * Support For GuacaMol UPDATE | 20 August 2020, 16:50:13 UTC |
| 152ccd3 | Yangkang Zhang | 18 August 2020, 02:46:45 UTC | minor fix (#68) * bug fix * Update * UPDATE * minor fix Co-authored-by: mufeili <mufeili1996@gmail.com> | 18 August 2020, 02:46:45 UTC |
| e874d2e | Yangkang Zhang | 05 August 2020, 05:55:25 UTC | Support Vocabulary of GuacaMol for JTNN (#62) * bug fix * Update * UPDATE Co-authored-by: mufeili <mufeili1996@gmail.com> | 05 August 2020, 05:55:25 UTC |
| 82ae3cf | Mufei Li | 30 July 2020, 03:39:42 UTC | Update README.md | 30 July 2020, 03:39:42 UTC |
| 2b6b583 | Mufei Li | 28 July 2020, 15:01:08 UTC | Update for Conda Release (#60) * Update * Update | 28 July 2020, 15:01:08 UTC |
| bba4370 | Mufei Li | 28 July 2020, 14:03:21 UTC | Update (#59) | 28 July 2020, 14:03:21 UTC |
| fd73efa | Mufei Li | 23 July 2020, 08:10:43 UTC | [Molecular Property Prediction on CSV Datasets] Add Support for Random Split (#56) * Update * Update * Update * Fix * Fix * Fix * Fix * Fix * Fix * Fix * Fix * Fix * Fix * Fix * Fix * Fix * Fix * Update * Update * Fix * Update * Add random split | 23 July 2020, 08:10:43 UTC |
| 6ba0c55 | Mufei Li | 22 July 2020, 06:04:35 UTC | Update README.md | 22 July 2020, 06:04:35 UTC |
| 47c7fdd | Mufei Li | 22 July 2020, 06:04:22 UTC | Update README.md | 22 July 2020, 06:04:22 UTC |
| 7367db3 | Mufei Li | 16 July 2020, 14:24:14 UTC | [Molecular Property Prediction on CSV Dataset] Hot Fix (#55) * Update * Update * Update * Fix * Fix * Fix * Fix * Fix * Fix * Fix * Fix * Fix * Fix * Fix * Fix * Fix | 16 July 2020, 14:24:14 UTC |
| 5fb0150 | Mufei Li | 16 July 2020, 09:07:18 UTC | [Molecular Property Prediction on CSV Dataset] Add Support for Fine-tuning Pre-trained GINs (#54) * Update * Update * Update * Fix * Fix * Fix * Fix * Fix * Fix * Fix * Fix * Fix * Fix | 16 July 2020, 09:07:18 UTC |
| dec60f4 | Mufei Li | 15 July 2020, 06:49:19 UTC | [Molecular Property Prediction on CSV Dataset] Add Support for AttentiveFP (#53) * Update * Update | 15 July 2020, 06:49:19 UTC |
| ad936b0 | Mufei Li | 15 July 2020, 04:24:48 UTC | [Molecular Property Prediction on CSV] Add Support for MPNN (#52) * Update * Update * Update * Fix * Update * Fix * Update * Update * Support GAT * Fix * Fix * Fix * Fix * Update * Update * Update * Update * Fix * Fix * Update * Support MPNN * Fix * Fix * Update * Fix * Update * Fix * Fix * Fix * Fix * Use DGL latest stable for the time being * Fix * Fix | 15 July 2020, 04:24:48 UTC |
| 94322a8 | Mufei Li | 13 July 2020, 14:06:39 UTC | [Molecular Property Prediction on CSV Dataset] Add Support for Weave (#51) * Update * Update * Update * Fix * Update * Fix * Update * Update * Support GAT * Fix * Fix * Fix * Fix * Update * Update * Update * Update * Fix * Fix | 13 July 2020, 14:06:39 UTC |
| a9a79b7 | Mufei Li | 12 July 2020, 18:15:42 UTC | Hot Fix for Molecular Property Prediction on CSV Datasets (#50) * Update * Update * Update * Fix * Update * Fix * Update * Update * Support GAT * Fix * Fix * Fix * Fix | 12 July 2020, 18:15:42 UTC |
| 94fb0fd | Mufei Li | 12 July 2020, 14:36:33 UTC | [Utils] Atom/Bond Featurizers for AttentiveFP (#49) * Update * Update * Update * Fix | 12 July 2020, 14:36:33 UTC |
| 8e7ce53 | Jinjing Zhou | 09 July 2020, 08:37:16 UTC | Create readthedocs.yml (#48) * Create readthedocs.yml * Update readthedocs.yml | 09 July 2020, 08:37:16 UTC |
| 96895f2 | Mufei Li | 07 July 2020, 19:21:05 UTC | [Bug fix] Fix the scripts for property prediction on CSV datasets (#47) * Update * Update * Udpate * Update * Add dataset analysos * Update * Fix lint * Fix lint * Update * Update * Update * Update * Update * Update * Update * Update * Update * Updatee * Fix * Fix * Update * Update * Fix * Fix * Fix * Add new dataset * Update * Update * Update * Fix bug | 07 July 2020, 19:21:05 UTC |
| 895d942 | Mufei Li | 07 July 2020, 17:41:39 UTC | [CSV Property Prediction] Allow Taking the Logarithm of Labels in Regression (#46) * Update * Update * Udpate * Update * Add dataset analysos * Update * Fix lint * Fix lint * Update * Update * Update * Update * Update * Update * Update * Update * Update * Updatee * Fix * Fix * Update * Update * Fix * Fix * Fix * Add new dataset * Update * Update * Update | 07 July 2020, 17:41:39 UTC |
| 928057a | Mufei Li | 07 July 2020, 17:23:46 UTC | [Dataset] AstraZeneca Solubility Dataset from ChEMBL (#45) * Update * Update * Udpate * Update * Add dataset analysos * Update * Fix lint * Fix lint * Update * Update * Update * Update * Update * Update * Update * Update * Update * Updatee * Fix * Fix * Update * Update * Fix * Fix * Fix * Add new dataset * Update * Update | 07 July 2020, 17:23:46 UTC |
| e81ad78 | Mufei Li | 07 July 2020, 14:02:05 UTC | Update Command Line Interface (#44) * Update * Update * Udpate * Update * Add dataset analysos * Update * Fix lint * Fix lint * Update * Update * Update * Update * Update * Update * Update * Update * Update * Updatee * Fix * Fix * Update * Update * Fix * Fix * Fix | 07 July 2020, 14:02:05 UTC |
| 4c85ad4 | Mufei Li | 02 July 2020, 19:33:33 UTC | [Data] Add Datasets for ESOL, FreeSolv, Lipophilicity (#43) * Check if RDKit is installed * Check if RDKit is installed * Allow RDKit not installed * Fix * Allow RDKit not installed * Update * Update * Fix * Update * Finish ESOL * Add FreeSolv * Add doc * Add lipophilicity | 02 July 2020, 19:33:33 UTC |
| 6a0f05e | Mufei Li | 02 July 2020, 07:27:51 UTC | Remove the Requirement for RDKit in Importing dgllife (#42) * Check if RDKit is installed * Check if RDKit is installed * Allow RDKit not installed * Fix * Allow RDKit not installed * Update * Update * Fix * Update | 02 July 2020, 07:27:51 UTC |
| 2f48064 | Mufei Li | 01 July 2020, 04:22:59 UTC | Update CONTRIBUTORS.md | 01 July 2020, 04:22:59 UTC |
| ec36fcb | autodataming | 01 July 2020, 04:20:16 UTC | add notice for the atom map id in the rxn. (#36) * add notice for the atom map id in the rxn. The map ids in the rxn should be consecutive! * Update README.md * Update README.md * Update README.md Co-authored-by: Mufei Li <mufeili1996@gmail.com> | 01 July 2020, 04:20:16 UTC |
| d3aa61e | Mufei Li | 30 June 2020, 15:04:51 UTC | [Utils] Allow Representing Hydrogen Atoms as Explicit Nodes (#39) * Update * Fix * Update * Allow explicit hydrogens * Update | 30 June 2020, 15:04:51 UTC |
| e837ee7 | Mufei Li | 30 June 2020, 11:47:44 UTC | [Reaction Prediction] Handle Invalid Input Reactions (#38) * Update * Fix * Update | 30 June 2020, 11:47:44 UTC |
| e834ec6 | Yangkang Zhang | 30 June 2020, 03:59:36 UTC | Original GCN combined with Ogbg-ppa's GCN. (#26) * GCN combined with ogbg-ppa's GCN * GCN combined with ogbg-ppa's GCN * Update * Fix lint * Fix * Fix * Update * Fixgit status * Update * Fix * Update * Fix * Update * Fix * Update * Update * Update test_property_prediction.py Co-authored-by: mufeili <mufeili1996@gmail.com> | 30 June 2020, 03:59:36 UTC |
| be40342 | Mufei Li | 28 June 2020, 06:09:13 UTC | Fix (#35) | 28 June 2020, 06:09:13 UTC |
| 889be12 | Mufei Li | 25 June 2020, 05:47:38 UTC | [Reaction Prediction] Fix for rexgen_direct (#32) * Update * Fix | 25 June 2020, 05:47:38 UTC |
| 1e08671 | YueZhong | 24 June 2020, 08:46:49 UTC | Link predictor (#24) * full_graph_link_predictor * Create gcn_link_predictor.py * Create sage_link_predictor.py * Create test_link_prediction.py * Create full_graph_link_predictor.py * Create logger.py * Add files via upload * Add files via upload * Update README.md * Update README.md * Update README.md * Delete full_graph_link_predictor.py * Update * Update * Fix * Update (#5) * Remove outdated code * Update * Fix (#6) * Remove outdated code * Update * Fix * Try CI (#7) * Remove outdated code * Update * Fix * Hotfix (#30) * Reset parameters * Update * Update * Update * Update * Fix * Fix * Test * CI (#8) * Remove outdated code * Update * Fix * Test * CI Co-authored-by: zhongyue <37361694+seqRep@users.noreply.github.com> Co-authored-by: Mufei Li <mufeili1996@gmail.com> | 24 June 2020, 08:46:49 UTC |
| 8e3721a | Mufei Li | 23 June 2020, 10:46:57 UTC | Hotfix (#30) * Reset parameters * Update * Update * Update * Update * Fix * Fix | 23 June 2020, 10:46:57 UTC |
| 08fc317 | Mufei Li | 20 June 2020, 19:47:50 UTC | [Examples] Hotfix (#28) * Reset parameters * Update * Update * Update * Update * hotfix | 20 June 2020, 19:47:50 UTC |
| b7be8c8 | Mufei Li | 18 June 2020, 18:44:04 UTC | [Model] Allow Reseting Model Parameters (#27) * Reset parameters * Update * Update * Update * Update | 18 June 2020, 18:44:04 UTC |
| 448fbd0 | Mufei Li | 15 June 2020, 06:17:29 UTC | [Reaction Prediction] Fix the Multiprocessing Issue (#22) * Update * Fix * Fix * Fix * Update * Fix * Update * Update * Fix the multiprocessing issue for candidate ranking | 15 June 2020, 06:17:29 UTC |
| 268a033 | Mufei Li | 14 June 2020, 20:12:53 UTC | [Molecule Embedding] Hot fix (#21) * Update * Fix * Fix * Fix * Update * Fix * Update * Update | 14 June 2020, 20:12:53 UTC |
| 961e27e | Mufei Li | 14 June 2020, 19:11:46 UTC | [Molecule Embedding] Compute Molecule Embeddings with Pre-trained GNNs (#20) * Update * Fix * Fix * Fix * Update | 14 June 2020, 19:11:46 UTC |
| 4871299 | Mufei Li | 13 June 2020, 17:41:23 UTC | Update README for Reaction Prediction and Conda Channel for RDKit (#19) * Update README.md * Update torch_gpu.yml * Update torch_cpu.yml | 13 June 2020, 17:41:23 UTC |
| b8fec00 | autodataming | 12 June 2020, 10:50:05 UTC | add links of installing pytorch and dgl (#14) add links of installing pytorch and dgl Co-authored-by: Mufei Li <mufeili1996@gmail.com> | 12 June 2020, 10:50:05 UTC |
| bfd4d5c | Mufei Li | 12 June 2020, 05:49:59 UTC | Update CONTRIBUTORS.md (#16) | 12 June 2020, 05:49:59 UTC |
| 546e26a | autodataming | 12 June 2020, 05:27:12 UTC | update rdkit channel (#15) update rdkit channel | 12 June 2020, 05:27:12 UTC |
| abafa5d | Mufei Li | 09 June 2020, 20:28:04 UTC | [Example] Refactor and Improve Interface (#13) * Refactor * Update * Update * Fix * Update * Update * Update * Fix * Fix * Fix * Update * Update * Fix * Fix * Update * Fix * Update * Update * Fix * Fix * Fix * Fix * Fix * Fix * Fix * Fix * Fix * Update * Update * Update * Update Link * Update * Update conda * Update * Update * Fix | 09 June 2020, 20:28:04 UTC |
| 3dea423 | Mufei Li | 05 June 2020, 12:54:53 UTC | [Examples] Migration (#11) * AttentiveFP * Add file header * Fix import * GAT Predictor * Fix import * GCN Predictor * Fix import * GIN Predictor * Fix lint * MGCN Predictor * MPNN Predictor * SchNet * Weave predictor * Reaction prediction * Fix test * DGMG * JTNN * Fix test * Pretrain * Doc * Protein-ligand binding * DGMG * JTNN * Final | 05 June 2020, 12:54:53 UTC |
