Ethene

SystemEthene (C2H4)

Atoms—¹

Runs50²

Cap—³

¹ The problem file does not state an atom count.

² The problem file does not state a run count. The n2p2 rows record 50 runs.

³ The problem file does not state a cap.

The main metric is Mean epochs. Scoring rules.

Charts

Success rate on Ethene, in rank order. The rate is the share of runs that finished. 6 ranked rows did not record a success rate and are not drawn. PDF.

Force calls on each recorded start for Ethene. The box is the quartiles of those counts. A blue point is a success and a vermillion cross is a recorded failure (90). The horizontal position is the recorded count. The vertical offset only keeps marks from covering one another. PDF.

Cost distribution of 2 ranked rows. Linear bins, from 17397.1 to 60000.

No performance profile. One start has no finite cost.

Cost and success SVG

Cost and success. Select the plot for the full SVG.

A shorter bar is a lower cost on a log scale shared by the codes of this problem.

Leaderboard

A shorter bar is a lower cost on the log scale for that problem. Select a column heading to sort.

Rank	Code	Best	Median	Success	PAR-2
1	n2p2	17397.1	38698.6	20.0%	17397.1

The tables below list every ranked row, by method family and overall.

These archived rows rank on the value each one published, which leaves out any failure. The failure rule has no score for them, for the reason given with each.

• Pyamff (8037eb98) · pyamff-rprop10-7-fcoeff0_1 (the problem states no cap)
• Pyamff (8037eb98) · pyamff-adam10-7-fcoeff0_1 (the problem states no cap)
• Pyamff (8037eb98) · pyamff-lbfgs10-7-fcoeff0_1 (the problem states no cap)

Minimizers

Minimizers. One row is one code, one version, and one method. A lower cost is better. PAR-2 counts a finished run as the calls it used and a failed run as twice the cap. An archived row shows the average it published, and its PAR-2 applies that rule to the failures the entry records. Hessians is the mean analytic Hessian count. FD calls is that count times one force call per coordinate.

Rank	Row	Cost	Unit	Hessians	FD calls	Runs
1	n2p2 (2.3.0) · Kalman energy	17397.1	loss-gradient evaluations	0	0	50
2	n2p2 (2.3.0) · Kalman force	60000	loss-gradient evaluations	0	0	50

Overall

One row is one code, one version, and one method. A lower cost is better. PAR-2 counts a finished run as the calls it used and a failed run as twice the cap. An archived row shows the average it published, and its PAR-2 applies that rule to the failures the entry records. Hessians is the mean analytic Hessian count. FD calls is that count times one force call per coordinate.

Row	Family	Family rank	Unit	PAR-2	Published	Median calls	Mean calls	Hessians	FD calls	Failures	Runs
n2p2 (2.3.0) · Kalman energy	Minimizers	1	loss-gradient evaluations	17397.1		10000	9397.12	0	0	crash 0, divergence 0, cap 40, wrong_stationary 0	50
n2p2 (2.3.0) · Kalman force	Minimizers	2	loss-gradient evaluations	60000		30000	30000	0	0	crash 0, divergence 0, cap 50, wrong_stationary 0	50

A row that counts another unit is ranked in its own table after the overall table.

Ranked in epochs

These rows count epochs. The tables above count loss-gradient evaluations, so these rows are ranked only among themselves.

The archived mean_epoch is the benchmark website's Mean Epochs: mlrf0_optb.py -s averages the last epoch in each model's pyamff.log. optbench/n2p2_ml.py charges one loss-gradient evaluation before each Kalman epoch. No source equates a pyamff epoch with that count.

One row is one code, one version, and one method. A lower cost is better. PAR-2 counts a finished run as the calls it used and a failed run as twice the cap. An archived row shows the average it published, and its PAR-2 applies that rule to the failures the entry records. Hessians is the mean analytic Hessian count. FD calls is that count times one force call per coordinate.

Row	Family	Family rank	Unit	PAR-2	Published	Median calls	Mean calls	Hessians	FD calls	Failures	Runs
Pyamff (8037eb98) · pyamff-rprop10-7-fcoeff0	Minimizers	1	epochs		184.56			0	0	0 failed	50
Pyamff (8037eb98) · pyamff-lbfgs10-7-fcoeff0	Minimizers	2	epochs		2157.14			0	0	0 failed	50
Pyamff (8037eb98) · pyamff-adam10-7-fcoeff0	Minimizers	3	epochs		4395.3			0	0	0 failed	50
Pyamff (8037eb98) · pyamff-rprop10-7-fcoeff0_1	Minimizers	4	epochs		12926.9			0	0	18 failed, class not recorded	50
Pyamff (8037eb98) · pyamff-adam10-7-fcoeff0_1	Minimizers	5	epochs		13876.7			0	0	10 failed, class not recorded	50
Pyamff (8037eb98) · pyamff-lbfgs10-7-fcoeff0_1	Minimizers	6	epochs		23314.5			0	0	19 failed, class not recorded	50