| be8bc71 | Joe | 16 April 2023, 03:55:52 UTC | Remove np.long which is no longer supported in latest numpy (#213) | 16 April 2023, 03:55:52 UTC |
| 90061b1 | Mufei Li | 13 February 2023, 08:39:15 UTC | Update README.md | 13 February 2023, 08:39:15 UTC |
| cd20c29 | Mufei Li | 13 February 2023, 08:38:45 UTC | Update (#210) Co-authored-by: Ubuntu <ubuntu@ip-172-31-36-188.ap-northeast-1.compute.internal> | 13 February 2023, 08:38:45 UTC |
| e1da7de | Mufei Li | 13 February 2023, 08:06:02 UTC | Update README.md | 13 February 2023, 08:06:02 UTC |
| c5b3c59 | In-Ho Yi | 11 January 2023, 15:46:55 UTC | Cache mol featurizer at init time (#206) * Cache mol featurizer at init time On a batch scale, featurizer loading turned out to be a significant bottleneck. * Address comments | 11 January 2023, 15:46:55 UTC |
| 26cff32 | Mufei Li | 21 December 2022, 13:41:07 UTC | Update model.gnn.rst | 21 December 2022, 13:41:07 UTC |
| 5a3f68e | Mufei Li | 21 December 2022, 13:40:19 UTC | Update model.gnn.rst | 21 December 2022, 13:40:19 UTC |
| 091d58a | Mufei Li | 21 December 2022, 13:31:07 UTC | Update model.zoo.rst | 21 December 2022, 13:31:07 UTC |
| f897baf | Mufei Li | 21 December 2022, 13:30:23 UTC | Update model.gnn.rst | 21 December 2022, 13:30:23 UTC |
| 4bf85c2 | Mufei Li | 21 December 2022, 13:20:28 UTC | Update README.md | 21 December 2022, 13:20:28 UTC |
| 0390071 | Mufei Li | 21 December 2022, 13:06:32 UTC | Update libinfo.py | 21 December 2022, 13:06:32 UTC |
| 5d45f8d | Andrew Stolman | 20 December 2022, 15:07:32 UTC | Add allow_zero_in_degree option for gat and gcn models (#203) * add allow_zero_in_degree option for gat and gcn models * add to contributors | 20 December 2022, 15:07:32 UTC |
| c1e77db | Raymond Gasper | 20 December 2022, 12:06:32 UTC | add gatv2 model (#202) * add gatv2 model and test for it * fix bug in imports in test_new_dataset.py * add attention outputs * add gatv2 to example. copied hyperparams from GAT, need to optimize! * Update * Update * Update Co-authored-by: Ubuntu <ubuntu@ip-172-31-36-188.ap-northeast-1.compute.internal> | 20 December 2022, 12:06:32 UTC |
| 54649fb | Philipp A | 10 October 2022, 10:38:03 UTC | unpin scikit-learn version (#197) | 10 October 2022, 10:38:03 UTC |
| 91ef785 | Mufei Li | 29 July 2022, 12:20:38 UTC | Update csv_dataset.py (#189) | 29 July 2022, 12:20:38 UTC |
| 57b04a4 | Mufei Li | 28 July 2022, 08:29:25 UTC | Update (#187) Co-authored-by: Ubuntu <ubuntu@ip-172-31-53-142.us-west-2.compute.internal> | 28 July 2022, 08:29:25 UTC |
| f854adf | Mufei Li | 16 June 2022, 06:45:12 UTC | Update (#181) | 16 June 2022, 06:45:12 UTC |
| a6f4596 | Mufei Li | 11 June 2022, 11:50:04 UTC | [Refactor] Re-implement some functional APIs as modules (#180) * Update * Update * Update * Update * Update * Update * Update * Update * Update * Update * Update * Update * Update * Update * Update * Update * Update * Update | 11 June 2022, 11:50:04 UTC |
| 9784e62 | Mufei Li | 11 June 2022, 06:05:45 UTC | Update (#179) | 11 June 2022, 06:05:45 UTC |
| 3b87bd5 | Mufei Li | 30 April 2022, 06:52:11 UTC | Update jtvae.py (#178) | 30 April 2022, 06:52:11 UTC |
| e98aee5 | Mufei Li | 20 March 2022, 16:26:36 UTC | Update README.md | 20 March 2022, 16:26:36 UTC |
| 4ca5645 | Mufei Li | 12 March 2022, 14:06:33 UTC | [Doc] Update (#175) * Update * Update | 12 March 2022, 14:06:33 UTC |
| 2ad2608 | Mufei Li | 10 March 2022, 14:38:39 UTC | Update README.md | 10 March 2022, 14:38:39 UTC |
| bdd9028 | Mufei Li | 10 March 2022, 14:34:35 UTC | Update Doc (#174) * update * Update | 10 March 2022, 14:34:35 UTC |
| b2616d7 | Marcos Leal | 24 February 2022, 03:13:30 UTC | Update default number of processes to 1 (#172) Co-authored-by: Marcos Pedro Ferreira Leal Silva <marcos.leal@zoom.com.br> | 24 February 2022, 03:13:30 UTC |
| ed73257 | Mufei Li | 21 February 2022, 16:12:45 UTC | Update complex_to_graph.py (#170) | 21 February 2022, 16:12:45 UTC |
| 67ea217 | Mufei Li | 20 February 2022, 09:08:41 UTC | Update README.md | 20 February 2022, 09:08:41 UTC |
| 8fd3dba | Mufei Li | 30 January 2022, 10:39:19 UTC | Update (#168) | 30 January 2022, 10:39:19 UTC |
| 0000e6e | Mufei Li | 17 January 2022, 09:50:58 UTC | Release of 0.2.9 (#167) * Update * Update README.md Co-authored-by: Ubuntu <ubuntu@ip-172-31-31-136.us-west-2.compute.internal> | 17 January 2022, 09:50:58 UTC |
| f8a1764 | Mufei Li | 30 November 2021, 05:28:39 UTC | Update README.md | 30 November 2021, 05:28:39 UTC |
| 0149145 | Mufei Li | 19 November 2021, 19:28:37 UTC | [Example] Update Hyperparameters (#160) * Update * Update | 19 November 2021, 19:28:37 UTC |
| d7522cc | Mufei Li | 16 November 2021, 15:43:48 UTC | [Example] Multitask Molecular Property Prediction with GNN (#159) * Update * Update * Fix * Fix * Update * Fix * Fix * Fix * Fix * Fix * Update * Update | 16 November 2021, 15:43:48 UTC |
| ef58e80 | Mufei Li | 06 October 2021, 03:59:59 UTC | Update README.md | 06 October 2021, 03:59:59 UTC |
| cd80291 | Mufei Li | 06 September 2021, 16:20:01 UTC | Update README.md | 06 September 2021, 16:20:01 UTC |
| 4783764 | Mufei Li | 01 September 2021, 16:09:50 UTC | Update README.md | 01 September 2021, 16:09:50 UTC |
| bb5d2ec | Mufei Li | 19 July 2021, 07:17:55 UTC | Update CONTRIBUTORS.md | 19 July 2021, 07:17:55 UTC |
| d4eba81 | Mufei Li | 18 July 2021, 10:16:28 UTC | Fix (#154) Co-authored-by: Ubuntu <ubuntu@ip-172-31-22-156.us-west-2.compute.internal> | 18 July 2021, 10:16:28 UTC |
| 0e3fc86 | Eric O. Korman | 18 July 2021, 09:49:50 UTC | Fix device placement in ogbg_ppa graph property prediction example (#153) * fix device placement * fix device placement for eval method | 18 July 2021, 09:49:50 UTC |
| 70f173b | cyhFlight | 11 July 2021, 12:53:48 UTC | PotentialNet model and graph constructor (#77) * Add graph construction for PotentialNet * ignore jupyter notebooks * Fix graph constrution Set "remove_hs=True", to make sure the node numbers are consistent for diferent graphs. Fix dataset download overwrite. * Fix model etypes for stage 1 are now sucessfully implemented * Attempt to incorporate PotentialNet into binding_affnity_prediction/main.py To fix: loss function error; args in configure.py * update deprecated functions * Handle batched graph Now it's able to train by calling main.py * Handles etypes with torch * add device info to etypes * Update args and fix for eval_epoch to be tested on gpu * Set explicit_hydrogen in mol_to_graph to None No longer apply snitize and remove_hs when loading from PDBBind Also updated deprecated functions * Hyperparameters update & minor fixes * Add stage 2 etypes Digitize the edge distances [0.0, 2.0, 3.5, 4.0, 5.0] into 4 type of edges in stage 2 * Customized Gated_Graph_Conv for stage 1; Customize distance bins for stage 2 edge types * Add validation for main.py; Add refined_random configure * stage 3 update: customized hidden dimension * reduce features and add hyperparameters search * Add bond types to stage 2 * add bond types and bonds (from bigraph) to stage 2; add max_neighbor as hyperparameter * Set core to be the test set; eval on each epoch; hyperparameter update * add eval (test and val) at each epoch; save the scores at each epoch to file * attempt to test for scaffold split, need to be fixed * Parallel graph construction; add stratified and scaffold split for potentialnet * Fix scaffold split; Attempt to fix multiprocessing on Linux * Fix Tensor.nonzero() DeprecationWarning * Add PDBBind v2007; Reorganize pdbbind.py; Write docstrings * intial run on v2007 * add env specs * add new agrusment whether to remove core set from refined set * Update python/dgllife/data/pdbbind.py Co-authored-by: jcyang <jincai.yang@foxmail.com> * Update python/dgllife/data/pdbbind.py Co-authored-by: jcyang <jincai.yang@foxmail.com> * Update pdbbind.py * Add argument for trials; add argument for saving r2 * Add save_path; fix trial number * Add agglomerative sequence and structure split; Change PDBBind2007 download source to DGL data * small typo fix * small_typo_fixed * DocStrings * Improvement for handling arguments; Update configure.py * Set default explicit_hydrogens=False; cleanup yuhang_logs * Add README; Increase batch size; Add pin_memory * Update README * Update README.md * Fix typos; Change best test_epoch to best val_epoch for reporting performance * Fix typos * Allow for customized dataset input * Fix code formatting * Improve formatting; Add docstrings; Add argument for num_workers * minor fix PN graph construct * Update configure.py; Add argument for num_workers; Improve formatting. * Update README * Fix typos and formatting * Fix typos and formatting * minor fix * minor fix * minor fix * Customized featurizer * Update num_workers argument * Ignore uncommon node features Ignored features: atom Cs, Sr; implicit valence 4; total degree 5,6,7,8; * change hyperparameters in configure.py * Update performance with new parameters * Update performance in README Co-authored-by: Mufei Li <mufeili1996@gmail.com> Co-authored-by: Ubuntu <ubuntu@ip-172-31-29-176.us-west-2.compute.internal> Co-authored-by: Zhuhui-node108 <zhuhui@nibs.ac.cn> Co-authored-by: zhuhui-in <69226545+zhuhui-in@users.noreply.github.com> Co-authored-by: jcyang <jincai.yang@foxmail.com> | 11 July 2021, 12:53:48 UTC |
| 87afab2 | Mufei Li | 29 June 2021, 01:55:26 UTC | Update README.md | 29 June 2021, 01:55:26 UTC |
| cdac849 | Mufei Li | 29 June 2021, 01:54:39 UTC | Update README.md | 29 June 2021, 01:54:39 UTC |
| 613e447 | Mufei Li | 19 May 2021, 16:45:49 UTC | Update (#149) Co-authored-by: Ubuntu <ubuntu@ip-172-31-16-167.us-west-2.compute.internal> | 19 May 2021, 16:45:49 UTC |
| 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 |
