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Praful932
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abmelt-experiments

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train · 10 rows

experiment_id stringclasses 10 values	antibody_name stringclasses 1 value	timestamp stringdate 2026-02-15 05:21:39 2026-02-19 18:18:53	heavy_chain stringclasses 2 values	light_chain stringclasses 2 values	tagg float64 -0.18 0.41 ⌀	tm float64 -1.29 -0.06 ⌀	tmon float64 0.42 0.66 ⌀	job_id stringclasses 1 value	status stringclasses 2 values	duration_seconds int64 100 78k	config_hash stringclasses 5 values	error_message stringclasses 3 values	description stringclasses 10 values	temperatures stringclasses 1 value	simulation_time float64 0 100	force_field stringclasses 1 value	water_model stringclasses 1 value	salt_concentration int64 150 150	pH float64 7.4 7.4	p_salt stringclasses 1 value	n_salt stringclasses 1 value	gpu_enabled bool 1 class	gpu_id int64 0 0	n_threads int64 6 8	equilibration_time int64 0 20	block_length stringclasses 1 value	core_surface_k int64 20 20	compute_lambda bool 1 class	use_dummy_s2 bool 2 classes	cleanup_temp bool 1 class	cleanup_after stringclasses 1 value	delete_order_params bool 1 class	save_trajectories bool 1 class	gyr_cdrs_Rg_std_350 float32 0 0.02 ⌀	bonds_contacts_std_350 float32 0 15.7 ⌀	rmsf_cdrl1_std_350 float32 0.03 0.05 ⌀	rmsf_cdrs_mu_400 float32 0.13 0.21 ⌀	gyr_cdrs_Rg_std_400 float32 0 0.03 ⌀	all-temp_lamda_b=25_eq=20 float32 0.9 1.26 ⌀	all-temp-sasa_core_mean_k=20_eq=20 float32 0.09 0.19 ⌀	all-temp-sasa_core_std_k=20_eq=20 float32 0.1 0.42 ⌀	r-lamda_b=2.5_eq=20 float32 0.85 0.89 ⌀	git_commit stringclasses 3 values
exp_20260215_051916	daclizumab	2026-02-15T05:21:39.228639	QVQLVQSGAEVKKPGSSVKVSCKASGYTFTSYRMHWVRQAPGQGLEWIGYINPSTGYTEYNQKFKDKATITADESTNTAYMELSSLRSEDTAVYYCARGGGVFDYWGQGTLVTVSS	DIQMTQSPSTLSASVGDRVTITCSASSSISYMHWYQQKPGKAPKLLIYTTSNLASGVPARFSGSGSGTDFTLTISSLQPDDFATYYCHQRSTYPLTFGQGTKVEVK	null	null	null	unknown	success	140	52d61f9e9509a2a1271b8655e344d9c5		feature verify run 0.001 ns - gyr_cdrs_Rg_std_350	[300, 350, 400]	0.001	charmm27	tip3p	150	7.4	NA	CL	true	0	6	0	[2.5, 25]	20	true	true	true	inference	false	false	0	0	null	null	0	null	null	null	null	null
exp_20260215_052622	daclizumab	2026-02-15T05:56:09.622183	QVQLVQSGAEVKKPGSSVKVSCKASGYTFTSYRMHWVRQAPGQGLEWIGYINPSTGYTEYNQKFKDKATITADESTNTAYMELSSLRSEDTAVYYCARGGGVFDYWGQGTLVTVSS	DIQMTQSPSTLSASVGDRVTITCSASSSISYMHWYQQKPGKAPKLLIYTTSNLASGVPARFSGSGSGTDFTLTISSLQPDDFATYYCHQRSTYPLTFGQGTKVEVK	null	-0.459168	null	unknown	success	1,786	f8743d534889a6320f0e68dc76a9fb6b		feature verify run 2 ns - gyr_cdrs_Rg_std_350	[300, 350, 400]	2	charmm27	tip3p	150	7.4	NA	CL	true	0	6	0	[2.5, 25]	20	true	true	true	inference	false	false	0.011922	14.822263	0.029037	0.125608	0.010776	null	null	null	null	null
exp_20260215_062019	daclizumab	2026-02-15T06:51:49.139239	QVQLVQSGAEVKKPGSSVKVSCKASGYTFTSYRMHWVRQAPGQGLEWIGYINPSTGYTEYNQKFKDKATITADESTNTAYMELSSLRSEDTAVYYCARGGGVFDYWGQGTLVTVSS	DIQMTQSPSTLSASVGDRVTITCSASSSISYMHWYQQKPGKAPKLLIYTTSNLASGVPARFSGSGSGTDFTLTISSLQPDDFATYYCHQRSTYPLTFGQGTKVEVK	null	-0.359066	null	unknown	success	1,888	f8743d534889a6320f0e68dc76a9fb6b		feature verify run 2 ns - gyr_cdrs_Rg_std_350 - 2nd run	[300, 350, 400]	2	charmm27	tip3p	150	7.4	NA	CL	true	0	6	0	[2.5, 25]	20	true	true	true	inference	false	false	0.009311	14.706333	0.02656	0.127651	0.018061	null	null	null	null	null
exp_20260215_070527	daclizumab	2026-02-15T09:23:49.305258	QVQLVQSGAEVKKPGSSVKVSCKASGYTFTSYRMHWVRQAPGQGLEWIGYINPSTGYTEYNQKFKDKATITADESTNTAYMELSSLRSEDTAVYYCARGGGVFDYWGQGTLVTVSS	DIQMTQSPSTLSASVGDRVTITCSASSSISYMHWYQQKPGKAPKLLIYTTSNLASGVPARFSGSGSGTDFTLTISSLQPDDFATYYCHQRSTYPLTFGQGTKVEVK	null	-0.876394	null	unknown	success	8,300	e7f351970b3e53d2b3f4ab99329d384c		feature verify run 10 ns - gyr_cdrs_Rg_std_350	[300, 350, 400]	10	charmm27	tip3p	150	7.4	NA	CL	true	0	6	0	[2.5, 25]	20	true	true	true	inference	false	false	0.012342	15.067343	0.036034	0.174529	0.022975	null	null	null	null	null
exp_20260215_104855	daclizumab	2026-02-15T13:09:26.675208	QVQLVQSGAEVKKPGSSVKVSCKASGYTFTSYRMHWVRQAPGQGLEWIGYINPSTGYTEYNQKFKDKATITADESTNTAYMELSSLRSEDTAVYYCARGGGVFDYWGQGTLVTVSS	DIQMTQSPSTLSASVGDRVTITCSASSSISYMHWYQQKPGKAPKLLIYTTSNLASGVPARFSGSGSGTDFTLTISSLQPDDFATYYCHQRSTYPLTFGQGTKVEVK	null	-1.291615	null	unknown	success	8,430	e7f351970b3e53d2b3f4ab99329d384c		feature verify run 2 10 ns - gyr_cdrs_Rg_std_350	[300, 350, 400]	10	charmm27	tip3p	150	7.4	NA	CL	true	0	6	0	[2.5, 25]	20	true	true	true	inference	false	false	0.017852	15.691869	0.031794	0.128846	0.015011	null	null	null	null	null
exp_20260216_181641	daclizumab	2026-02-17T15:16:16.434042	QVQLVQSGAEVKKPGSSVKVSCKASGYTFTSYRMHWVRQAPGQGLEWIGYINPSTGYTEYNQKFKDKATITADESTNTAYMELSSLRSEDTAVYYCARGGGVFDYWGQGTLVTVSS	DIQMTQSPSTLSASVGDRVTITCSASSSISYMHWYQQKPGKAPKLLIYTTSNLASGVPARFSGSGSGTDFTLTISSLQPDDFATYYCHQRSTYPLTFGQGTKVEVK	0.380767	-0.569239	0.660973	unknown	success	75,574	331c5e127df3bb11005b219b4cb02397		feature verify run 2 100 ns - gyr_cdrs_Rg_std_350	[300, 350, 400]	100	charmm27	tip3p	150	7.4	NA	CL	true	0	8	20	[2.5, 25]	20	true	false	true	inference	false	false	0.014192	14.851165	0.032536	0.213944	0.026132	1.260235	0.088109	0.097743	0.878478	null
exp_20260216_181056	daclizumab	2026-02-17T15:27:27.028803	QVQLVQSGAEVKKPGSSVKVSCKASGYTFTSYRMHWVRQAPGQGLEWIGYINPSTGYTEYNQKFKDKATITADESTNTAYMELSSLRSEDTAVYYCARGGGVFDYWGQGTLVTVSS	DIQMTQSPSTLSASVGDRVTITCSASSSISYMHWYQQKPGKAPKLLIYTTSNLASGVPARFSGSGSGTDFTLTISSLQPDDFATYYCHQRSTYPLTFGQGTKVEVK	-0.179303	-0.056114	0.421383	unknown	success	76,590	331c5e127df3bb11005b219b4cb02397		feature verify run 1 100 ns - gyr_cdrs_Rg_std_350	[300, 350, 400]	100	charmm27	tip3p	150	7.4	NA	CL	true	0	8	20	[2.5, 25]	20	true	false	true	inference	false	false	0.01335	14.686764	0.049297	0.141843	0.015682	0.900415	0.132695	0.282965	0.849376	null
exp_20260218_171120	daclizumab	2026-02-19T14:51:13.530608	QVQLVQSGAEVKKPGSSVKVSCKASGYTFTSYRMHWVRQAPGQGLEWIGYINPSTGYTEYNQKFKDKATITADESTNTAYMELSSLRSEDTAVYYCARGGGVFDYWGQGTLVTVSS	DIQMTQSPSTLSASVGDRVTITCSASSSISYMHWYQQKPGKAPKLLIYTTSNLASGVPARFSGSGSGTDFTLTISSLQPDDFATYYCHQRSTYPLTFGQGTKVEVK	0.414969	-1.001688	0.640146	unknown	success	77,992	331c5e127df3bb11005b219b4cb02397		feature verify run 3 100 ns - gyr_cdrs_Rg_std_350 - with gromacs file upload	[300, 350, 400]	100	charmm27	tip3p	150	7.4	NA	CL	true	0	8	20	[2.5, 25]	20	true	false	true	inference	false	false	0.013532	15.408544	0.037846	0.159397	0.017205	1.225728	0.187	0.423243	0.887751	ae4cf9caf03845da2cb11fdac6085689b395d1e2
exp_20260219_172748	daclizumab	2026-02-19T17:29:31.346916	QVQLVQSGAEVKKPGSSVKVSCKASGYTFTSYRMHWVRQAPGQGLEWIGYINPSTGYTEYNQKFKDKATITADESTNTAYMELSSLRSEDTAVYYCARGGGVFDYWGQGTLVTVSS	DIQMTQSPSTLSASVGDRVTITCSASSSISYMHWYQQKPGKAPKLLIYTTSNLASGVPARFSGSGSGTDFTLTISSLQPDDFATYYCHQRSTYPLTFGQGTKVEVK	null	null	null	unknown	failed	102	349a6bd1e5aae0d8298655d49993f0ae	[Errno 1] Gromacs tool failed Command invocation: gmx mdrun -deffnm md_300 -ntomp 6 -nb gpu -pme gpu -update gpu -bonded cpu -pin on	Testing daclizumab with testing config (2ns simulation)	[300, 350, 400]	2	charmm27	tip3p	150	7.4	NA	CL	true	0	6	0	[2.5, 25]	20	true	true	true	inference	false	false	null	null	null	null	null	null	null	null	null	2a766056e08f612aaa97e8e2d261ebe1fdad7328
exp_20260219_181713	daclizumab	2026-02-19T18:18:53.819742			null	null	null	unknown	failed	100	331c5e127df3bb11005b219b4cb02397	[Errno 1] Gromacs tool failed Command invocation: gmx mdrun -deffnm md_300 -ntomp 8 -nb gpu -pme gpu -update gpu -bonded cpu -pin on	daclizumab inference from repro 2	[300, 350, 400]	100	charmm27	tip3p	150	7.4	NA	CL	true	0	8	20	[2.5, 25]	20	true	false	true	inference	false	false	null	null	null	null	null	null	null	null	null	5db990ca6f6b20ced8e540e83b787571ee0f35f8

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