141 Commits

Author	SHA1	Message	Date
Kevin Wu	5c95c4ab47	Report num parameters	2023-10-22 00:15:17 -07:00
Kevin Wu	902b0301d2	Write out the names of all files used in training splits	2023-03-30 13:51:13 -07:00
Kevin Wu	79f7913e64	Remove old code	2022-12-09 15:46:49 -08:00
Kevin Wu	09f9f15e37	Support for specifying dataset in training script	2022-12-08 11:04:36 -08:00
Kevin Wu	b4c825ddaf	Support for varying lambda for the pairwise dist loss based on timestep	2022-10-31 12:32:18 -07:00
Kevin Wu	8c98ec548c	Tweak pairwise dist to have a coefficient	2022-10-31 00:16:05 -07:00
Kevin Wu	39dc0fa2c6	Experimental usage of a pairwise ca distance loss	2022-10-31 00:04:26 -07:00
Kevin Wu	74bedace8d	Better handling if gitpython is not installed	2022-10-05 13:21:57 -07:00
Kevin Wu	3ed9bd2c6b	In training, save the mean offsets in a separate file	2022-10-05 10:21:28 -07:00
Kevin Wu	6ac88f7a44	Separate out base model from pytorch ligthning model	2022-10-04 19:36:09 -07:00
Kevin Wu	aa9a0670ae	Cleanup	2022-09-27 13:52:21 -07:00
Kevin Wu	11ea36b976	Import stuffs	2022-09-27 11:39:11 -07:00
Kevin Wu	d463a3eb60	More fixes	2022-09-22 15:54:59 -07:00
Kevin Wu	7407188dcf	Misc. bugfixes	2022-09-22 15:51:20 -07:00
Kevin Wu	8e17395a13	Initial incorporation of raw coordinate training	2022-09-22 15:46:47 -07:00
Kevin Wu	095ea52169	Default zero_center to true	2022-09-14 12:04:07 -07:00
Kevin Wu	983db96319	CUDA check	2022-09-12 17:23:49 -07:00
Kevin Wu	448d947527	Doc udpates	2022-09-09 13:34:39 -07:00
Kevin Wu	6a15991a4b	Option to load only train set	2022-09-09 13:06:28 -07:00
Kevin Wu	f2f526cb59	More typing tweaks	2022-09-09 11:49:43 -07:00
Kevin Wu	e84bd412e9	Reorganize typing literals	2022-09-09 11:46:38 -07:00
Kevin Wu	485fcb83a3	Output logging messages to stdout and to file	2022-09-09 10:19:28 -07:00
Kevin Wu	406d23664e	Bugfix	2022-09-08 19:51:55 -07:00
Kevin Wu	a3c0f717b4	Logging to file	2022-09-08 18:04:12 -07:00
Kevin Wu	62cf565ed5	Amulet script updates	2022-09-08 14:17:22 -07:00
Kevin Wu	4e979032b8	Redefine datasets	2022-09-08 14:00:12 -07:00
Kevin Wu	f361b6bcc2	Remove old code	2022-09-08 13:42:09 -07:00
Kevin Wu	79b2fbe60d	epoch timing and type annotations	2022-09-06 23:31:24 +00:00
Kevin Wu	718783ad3e	Dryrun toggle	2022-09-06 23:16:50 +00:00
Kevin Wu	9822022e66	Expose sequence length dataset args in training script	2022-09-06 23:02:53 +00:00
Kevin Wu	6a8ade12d6	Disable zero centering by default, add config with zero centering	2022-08-30 23:16:05 -07:00
Kevin Wu	5837b10cea	Enable togging of zero centering of features	2022-08-30 16:04:48 -07:00
Kevin Wu	16118116e0	Code extract feature mean/var	2022-08-28 20:25:51 -07:00
Kevin Wu	e399444a01	Parallelize KL divergence over timesteps code	2022-08-28 14:32:08 -07:00
Kevin Wu	bcd4ac7f11	Simplify some plotting code	2022-08-28 13:08:18 -07:00
Kevin Wu	b407a93cc7	Add dihedrals only dataset	2022-08-28 12:34:45 -07:00
Kevin Wu	d90ca90ae8	Implement linear warmup LR scheduler	2022-08-27 22:44:07 -07:00
Kevin Wu	9c0eaf729d	Incorporate angles only dataset to training script	2022-08-26 22:53:18 +00:00
Kevin Wu	bb751fdf0f	Plot KL divergence when initializing data loaders for training	2022-08-26 21:41:40 +00:00
Kevin Wu	fa262f133d	More logging cleanup	2022-08-23 21:41:59 -07:00
Kevin Wu	62631b598a	Disable find_ununsed_parameters	2022-08-23 15:44:15 -07:00
Kevin Wu	57c8cfef09	Support for giving feature names	2022-08-23 15:37:22 -07:00
Kevin Wu	54a839e9cf	Parallelize plotting distributions	2022-08-23 14:49:48 -07:00
Kevin Wu	bf49e24901	Hook different CATH datasets into training script	2022-08-23 01:58:00 +00:00
Kevin Wu	c8efe948ba	Update training call to build noised datasets	2022-08-23 00:08:38 +00:00
Kevin Wu	b57da0647b	Only log args once	2022-08-19 13:25:31 -07:00
Kevin Wu	40e8dcc76d	Adjust effective batch size accordingly	2022-08-19 12:01:56 -07:00
Kevin Wu	d25c9ca5c9	Create plots for timestep distributions once only	2022-08-19 11:45:33 -07:00
Kevin Wu	d1cdc54fa4	Logging on rank zero only	2022-08-19 11:25:52 -07:00
Kevin Wu	c30e03e980	Specify accelerator and strategy separately, misc. other training script tweaks	2022-08-19 11:21:46 -07:00