From 7aafcfb0ebd5062b5c09bc8ed4a044c0480503c1 Mon Sep 17 00:00:00 2001 From: Eric Hansen Date: Wed, 27 May 2026 19:31:31 -0500 Subject: [PATCH] data: rerun pd-allyl/rh-conjugate/heck-relay with n=10 statistical evaluation MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit Re-runs the three "within noise" published-FF systems from q2mm-data#6 with the new --n-evals 10 flag (q2mm#286, landed on master). The n=10 samples give a Student-t 95% CI on the improvement that's tight enough to make confident scientific verdicts: | System | Mean Δ% | CI₉₅ | Verdict | |-----------------|---------:|-------:|----------------| | pd-allyl | -0.029% | ±0.34% | NOT SIGNIFICANT | | rh-conjugate | -0.080% | ±1.18% | NOT SIGNIFICANT | | heck-relay\* | -0.59% | ±3.26% | NOT SIGNIFICANT | \* heck-relay run with --ratio-tol none (ratio=1.378, formally fails default gate); even with the gate bypassed, the JaxLoss surrogate broke down (2 non-finite line-search values) and the result is inside the noise band. These are statistically defensible "no improvement" verdicts, not "within noise so we can't tell" verdicts. The CI₉₅ excludes any improvement larger than ~0.3 %, ~1.2 %, and ~3.3 % for pd-allyl, rh-conjugate, and heck-relay respectively — well below any publishable improvement claim. Provenance: - q2mm git_sha: 86d8483 (master, post #286) - q2mm-data git_sha: a3cc8d7 (main, post #8) - n_evals: 10 - ratio_tol: 0.15 (default) for pd-allyl/rh-conjugate; null for heck-relay Wall time: - pd-allyl: ~21 min opt + 16 min post-eval - rh-conjugate: ~10 min opt + 13 min post-eval - heck-relay: ~24 min opt + 38 min post-eval - Total: ~2.0 hr GPU on RTX 5090 Companion docs update lives in ericchansen/q2mm docs/systems/{pd-allyl,rh-conjugate,heck-relay}.md. Co-authored-by: Copilot <223556219+Copilot@users.noreply.github.com> --- .../convergence/heck-relay_optimized.fld | 8 +-- .../heck-relay/convergence/paper_metrics.json | 41 ++++++------ .../convergence/validation_results.json | 60 ++++++++++------- .../convergence/paper_metrics.json | 41 ++++++------ .../convergence/validation_results.json | 60 ++++++++++------- .../convergence/paper_metrics.json | 47 ++++++------- .../convergence/rh-conjugate_optimized.fld | 2 +- .../convergence/validation_results.json | 66 +++++++++++-------- 8 files changed, 179 insertions(+), 146 deletions(-) diff --git a/benchmarks/heck-relay/convergence/heck-relay_optimized.fld b/benchmarks/heck-relay/convergence/heck-relay_optimized.fld index 1c0bafd..5aa3e01 100644 --- a/benchmarks/heck-relay/convergence/heck-relay_optimized.fld +++ b/benchmarks/heck-relay/convergence/heck-relay_optimized.fld @@ -2003,16 +2003,16 @@ a4 1 2 5 C0 0.0000 0.0000 0.0000 9 N2.PD(-C2.C2=C2.2)(.N2) -2 aA 1 2 3 180.0000 45.0000 - 4 1 3 5 6 0.0000 88.6085 0.0000 -a4 1 3 5 6 0.0000 88.6085 0.0000 + 4 1 3 5 6 0.0000 40.0000 0.0000 +a4 1 3 5 6 0.0000 40.0000 0.0000 4 3 5 6 1 0.0000 0.0000 0.0000 a4 3 5 6 1 0.0000 0.0000 0.0000 4 3 1 6 5 0.0000 0.0000 0.0000 a4 3 1 6 5 0.0000 0.0000 0.0000 4 6 1 3 5 0.0000 0.0000 0.0000 a4 6 1 3 5 0.0000 0.0000 0.0000 - 4 1 3 5 2 0.0000 51.7977 0.0000 -a4 1 3 5 2 0.0000 51.7977 0.0000 + 4 1 3 5 2 0.0000 40.0000 0.0000 +a4 1 3 5 2 0.0000 40.0000 0.0000 4 1 6 5 2 0.0000 0.0000 0.0000 a4 1 6 5 2 0.0000 0.0000 0.0000 4 3 5 6 2 0.0000 0.0000 0.0000 diff --git a/benchmarks/heck-relay/convergence/paper_metrics.json b/benchmarks/heck-relay/convergence/paper_metrics.json index d03ba68..ceff2cd 100644 --- a/benchmarks/heck-relay/convergence/paper_metrics.json +++ b/benchmarks/heck-relay/convergence/paper_metrics.json @@ -1,18 +1,19 @@ { "provenance": { "generator": "scripts/regenerate_convergence_results.py", - "timestamp_utc": "2026-05-27T00:10:23.633892+00:00", - "command_line": "scripts/regenerate_convergence_results.py --system heck-relay --ratio-tol none --output-dir /home/eric/repos/q2mm-data/benchmarks --log-level INFO", + "timestamp_utc": "2026-05-27T23:11:26.865699+00:00", + "command_line": "scripts/regenerate_convergence_results.py --system heck-relay --n-evals 10 --ratio-tol none --output-dir /home/eric/repos/q2mm-data/benchmarks --log-level INFO", "q2mm": { - "git_sha": "85dc8c98957b7aee8ee29116da24a36c88817447", + "git_sha": "86d848397f69832fef39104c337704373d60c857", "git_dirty": false }, "q2mm_data": { - "git_sha": "8b0fcb7942146e7fdecd756852657f7dad98013b", + "git_sha": "a3cc8d7d540b66a896fd1b439cebdf49ddc7bc5c", "git_dirty": true }, "ratio_tol": null, "maxiter": 500, + "n_evals": 10, "skip_optimization": false, "devices": { "jax_devices": [ @@ -29,45 +30,45 @@ "seminario": { "bond_length": { "n_refs": 1140, - "r2": 0.9804070728463365, - "rmsd": 0.045704251741415694, - "mae": 0.02653626860121916 + "r2": 0.9790319412096813, + "rmsd": 0.04728093475868026, + "mae": 0.027298790108083247 }, "bond_angle": { "n_refs": 2157, - "r2": 0.7887418746445015, - "rmsd": 7.9009958096621045, - "mae": 5.150017528280082 + "r2": 0.7786596184395878, + "rmsd": 8.087335271830058, + "mae": 5.237661196985309 }, "eig_diagonal": { "n_refs": 3121, "r2": -12.618267839869592, "rmsd": 0.47733708251347695, - "mae": 0.3415968177674511 + "mae": 0.34159681776745104 }, - "_objective_score": 3534748.2132217214, + "_objective_score": 3300583.661724017, "_total_refs": 6418 }, "optimized": { "bond_length": { "n_refs": 1140, - "r2": 0.9801236203170199, - "rmsd": 0.04603366822760131, - "mae": 0.02674848638336831 + "r2": 0.9804737003948194, + "rmsd": 0.045626474810114774, + "mae": 0.026222195840961304 }, "bond_angle": { "n_refs": 2157, - "r2": 0.7910413356006407, - "rmsd": 7.857878556292553, - "mae": 5.120790630346194 + "r2": 0.7872269222133916, + "rmsd": 7.929274604951425, + "mae": 5.143772463373742 }, "eig_diagonal": { "n_refs": 3121, "r2": -12.618267839869592, "rmsd": 0.47733708251347695, - "mae": 0.34159681776745104 + "mae": 0.3415968177674511 }, - "_objective_score": 3392859.506231431, + "_objective_score": 3528027.2417336227, "_total_refs": 6418 } } diff --git a/benchmarks/heck-relay/convergence/validation_results.json b/benchmarks/heck-relay/convergence/validation_results.json index 32ba8e5..e4e74d6 100644 --- a/benchmarks/heck-relay/convergence/validation_results.json +++ b/benchmarks/heck-relay/convergence/validation_results.json @@ -1,18 +1,19 @@ { "provenance": { "generator": "scripts/regenerate_convergence_results.py", - "timestamp_utc": "2026-05-27T00:10:23.633892+00:00", - "command_line": "scripts/regenerate_convergence_results.py --system heck-relay --ratio-tol none --output-dir /home/eric/repos/q2mm-data/benchmarks --log-level INFO", + "timestamp_utc": "2026-05-27T23:11:26.865699+00:00", + "command_line": "scripts/regenerate_convergence_results.py --system heck-relay --n-evals 10 --ratio-tol none --output-dir /home/eric/repos/q2mm-data/benchmarks --log-level INFO", "q2mm": { - "git_sha": "85dc8c98957b7aee8ee29116da24a36c88817447", + "git_sha": "86d848397f69832fef39104c337704373d60c857", "git_dirty": false }, "q2mm_data": { - "git_sha": "8b0fcb7942146e7fdecd756852657f7dad98013b", + "git_sha": "a3cc8d7d540b66a896fd1b439cebdf49ddc7bc5c", "git_dirty": true }, "ratio_tol": null, "maxiter": 500, + "n_evals": 10, "skip_optimization": false, "devices": { "jax_devices": [ @@ -29,57 +30,66 @@ "system": "heck-relay", "n_molecules": 23, "n_active_params": 462, - "initial_obj_score": 3534748.2132217214, - "initial_jaxloss": 4436061.677335818, - "ratio": 1.2549866100059786, + "initial_obj_score": 3300583.661724017, + "initial_jaxloss": 4548931.428703255, + "ratio": 1.3782203073523, "ratio_status": "ok_bypassed", "ratio_passes": true, "seminario": { "bond_length": { "n_refs": 1140, - "r2": 0.9804070728463365, - "rmsd": 0.045704251741415694, - "mae": 0.02653626860121916 + "r2": 0.9790319412096813, + "rmsd": 0.04728093475868026, + "mae": 0.027298790108083247 }, "bond_angle": { "n_refs": 2157, - "r2": 0.7887418746445015, - "rmsd": 7.9009958096621045, - "mae": 5.150017528280082 + "r2": 0.7786596184395878, + "rmsd": 8.087335271830058, + "mae": 5.237661196985309 }, "eig_diagonal": { "n_refs": 3121, "r2": -12.618267839869592, "rmsd": 0.47733708251347695, - "mae": 0.3415968177674511 + "mae": 0.34159681776745104 } }, - "final_obj_score": 3392859.506231431, - "improvement_pct": 0.0, - "n_iterations": 4, + "final_obj_score": 3528027.2417336227, + "initial_obj_score_mean": 3414927.262706998, + "initial_obj_score_ci95": 62886.31874069582, + "final_obj_score_mean": 3435217.287703148, + "final_obj_score_ci95": 48436.01552471613, + "improvement_pct_mean": -0.5941568717357182, + "improvement_significant": false, + "final_optimizer_score": 3526079.5216238024, + "initial_optimizer_score": 3551069.5806757547, + "n_iterations": 2, "n_evaluations": 2, "converged": true, "message": "CONVERGENCE: RELATIVE REDUCTION OF F <= FACTR*EPSMCH", "jac_mode": "jax_loss", - "opt_time_s": 1677.2227856160025, + "opt_time_s": 1450.8179329050472, + "improvement_pct": -6.891010903532235, + "surrogate_improvement_pct": 0.7037332973688692, "optimized": { "bond_length": { "n_refs": 1140, - "r2": 0.9801236203170199, - "rmsd": 0.04603366822760131, - "mae": 0.02674848638336831 + "r2": 0.9804737003948194, + "rmsd": 0.045626474810114774, + "mae": 0.026222195840961304 }, "bond_angle": { "n_refs": 2157, - "r2": 0.7910413356006407, - "rmsd": 7.857878556292553, - "mae": 5.120790630346194 + "r2": 0.7872269222133916, + "rmsd": 7.929274604951425, + "mae": 5.143772463373742 }, "eig_diagonal": { "n_refs": 3121, "r2": -12.618267839869592, "rmsd": 0.47733708251347695, - "mae": 0.34159681776745104 + "mae": 0.3415968177674511 } } } diff --git a/benchmarks/pd-allyl-amination/convergence/paper_metrics.json b/benchmarks/pd-allyl-amination/convergence/paper_metrics.json index 3a8d61b..72ca099 100644 --- a/benchmarks/pd-allyl-amination/convergence/paper_metrics.json +++ b/benchmarks/pd-allyl-amination/convergence/paper_metrics.json @@ -1,18 +1,19 @@ { "provenance": { "generator": "scripts/regenerate_convergence_results.py", - "timestamp_utc": "2026-05-26T23:07:38.491122+00:00", - "command_line": "scripts/regenerate_convergence_results.py --system pd-allyl --output-dir /home/eric/repos/q2mm-data/benchmarks --log-level INFO", + "timestamp_utc": "2026-05-27T21:29:27.518071+00:00", + "command_line": "scripts/regenerate_convergence_results.py --system pd-allyl --n-evals 10 --output-dir /home/eric/repos/q2mm-data/benchmarks --log-level INFO", "q2mm": { - "git_sha": "85dc8c98957b7aee8ee29116da24a36c88817447", + "git_sha": "86d848397f69832fef39104c337704373d60c857", "git_dirty": false }, "q2mm_data": { - "git_sha": "8b0fcb7942146e7fdecd756852657f7dad98013b", - "git_dirty": true + "git_sha": "a3cc8d7d540b66a896fd1b439cebdf49ddc7bc5c", + "git_dirty": false }, "ratio_tol": 0.15, "maxiter": 500, + "n_evals": 10, "skip_optimization": false, "devices": { "jax_devices": [ @@ -29,15 +30,15 @@ "seminario": { "bond_length": { "n_refs": 849, - "r2": 0.039573851091579404, - "rmsd": 0.3712858211814591, - "mae": 0.07600145009176092 + "r2": 0.04983830163335734, + "rmsd": 0.3692964530952702, + "mae": 0.07572917476439459 }, "bond_angle": { "n_refs": 1582, - "r2": 0.3326753284565044, - "rmsd": 14.246634880636293, - "mae": 7.414124639527724 + "r2": 0.3330602144589909, + "rmsd": 14.24252584537124, + "mae": 7.405514460969586 }, "eig_diagonal": { "n_refs": 2412, @@ -45,29 +46,29 @@ "rmsd": 0.2789177087187873, "mae": 0.2308295603556338 }, - "_objective_score": 8037783.981298011, + "_objective_score": 7993910.869743566, "_total_refs": 4843 }, "optimized": { "bond_length": { "n_refs": 849, - "r2": 0.04294535849937109, - "rmsd": 0.37063356207084147, - "mae": 0.0759025114089257 + "r2": 0.03741497820354778, + "rmsd": 0.3717028802952003, + "mae": 0.07606511874487426 }, "bond_angle": { "n_refs": 1582, - "r2": 0.33510052371233934, - "rmsd": 14.220723715340824, - "mae": 7.407597739259764 + "r2": 0.3314876358645703, + "rmsd": 14.259307198449022, + "mae": 7.4150880050446135 }, "eig_diagonal": { "n_refs": 2412, - "r2": -2.8215982345633974, + "r2": -2.821598234563398, "rmsd": 0.2789177087187873, "mae": 0.2308295603556338 }, - "_objective_score": 8027500.575006098, + "_objective_score": 8036089.476796419, "_total_refs": 4843 } } diff --git a/benchmarks/pd-allyl-amination/convergence/validation_results.json b/benchmarks/pd-allyl-amination/convergence/validation_results.json index 7aa77ec..5b0c8c3 100644 --- a/benchmarks/pd-allyl-amination/convergence/validation_results.json +++ b/benchmarks/pd-allyl-amination/convergence/validation_results.json @@ -1,18 +1,19 @@ { "provenance": { "generator": "scripts/regenerate_convergence_results.py", - "timestamp_utc": "2026-05-26T23:07:38.491122+00:00", - "command_line": "scripts/regenerate_convergence_results.py --system pd-allyl --output-dir /home/eric/repos/q2mm-data/benchmarks --log-level INFO", + "timestamp_utc": "2026-05-27T21:29:27.518071+00:00", + "command_line": "scripts/regenerate_convergence_results.py --system pd-allyl --n-evals 10 --output-dir /home/eric/repos/q2mm-data/benchmarks --log-level INFO", "q2mm": { - "git_sha": "85dc8c98957b7aee8ee29116da24a36c88817447", + "git_sha": "86d848397f69832fef39104c337704373d60c857", "git_dirty": false }, "q2mm_data": { - "git_sha": "8b0fcb7942146e7fdecd756852657f7dad98013b", - "git_dirty": true + "git_sha": "a3cc8d7d540b66a896fd1b439cebdf49ddc7bc5c", + "git_dirty": false }, "ratio_tol": 0.15, "maxiter": 500, + "n_evals": 10, "skip_optimization": false, "devices": { "jax_devices": [ @@ -29,23 +30,23 @@ "system": "pd-allyl", "n_molecules": 21, "n_active_params": 482, - "initial_obj_score": 8037783.981298011, - "initial_jaxloss": 8700609.332437864, - "ratio": 1.0824636930629248, + "initial_obj_score": 7993910.869743566, + "initial_jaxloss": 8692581.876852458, + "ratio": 1.0874003999410748, "ratio_status": "ok", "ratio_passes": true, "seminario": { "bond_length": { "n_refs": 849, - "r2": 0.039573851091579404, - "rmsd": 0.3712858211814591, - "mae": 0.07600145009176092 + "r2": 0.04983830163335734, + "rmsd": 0.3692964530952702, + "mae": 0.07572917476439459 }, "bond_angle": { "n_refs": 1582, - "r2": 0.3326753284565044, - "rmsd": 14.246634880636293, - "mae": 7.414124639527724 + "r2": 0.3330602144589909, + "rmsd": 14.24252584537124, + "mae": 7.405514460969586 }, "eig_diagonal": { "n_refs": 2412, @@ -54,30 +55,39 @@ "mae": 0.2308295603556338 } }, - "final_obj_score": 8027500.575006098, - "improvement_pct": 0.008081254607350541, - "n_iterations": 1, + "final_obj_score": 8036089.476796419, + "initial_obj_score_mean": 8032031.479104297, + "initial_obj_score_ci95": 10223.968191437292, + "final_obj_score_mean": 8034344.952408345, + "final_obj_score_ci95": 16863.07859393253, + "improvement_pct_mean": -0.028803090601270398, + "improvement_significant": false, + "final_optimizer_score": 8014971.107850436, + "initial_optimizer_score": 8014971.107850436, + "n_iterations": 2, "n_evaluations": 2, "converged": true, "message": "CONVERGENCE: RELATIVE REDUCTION OF F <= FACTR*EPSMCH", "jac_mode": "jax_loss", - "opt_time_s": 1171.9789461890177, + "opt_time_s": 1243.2173383469926, + "improvement_pct": -0.5276341923262651, + "surrogate_improvement_pct": 0.0, "optimized": { "bond_length": { "n_refs": 849, - "r2": 0.04294535849937109, - "rmsd": 0.37063356207084147, - "mae": 0.0759025114089257 + "r2": 0.03741497820354778, + "rmsd": 0.3717028802952003, + "mae": 0.07606511874487426 }, "bond_angle": { "n_refs": 1582, - "r2": 0.33510052371233934, - "rmsd": 14.220723715340824, - "mae": 7.407597739259764 + "r2": 0.3314876358645703, + "rmsd": 14.259307198449022, + "mae": 7.4150880050446135 }, "eig_diagonal": { "n_refs": 2412, - "r2": -2.8215982345633974, + "r2": -2.821598234563398, "rmsd": 0.2789177087187873, "mae": 0.2308295603556338 } diff --git a/benchmarks/rh-1,4-conjugate-addition/convergence/paper_metrics.json b/benchmarks/rh-1,4-conjugate-addition/convergence/paper_metrics.json index 4633dc2..8710316 100644 --- a/benchmarks/rh-1,4-conjugate-addition/convergence/paper_metrics.json +++ b/benchmarks/rh-1,4-conjugate-addition/convergence/paper_metrics.json @@ -1,18 +1,19 @@ { "provenance": { "generator": "scripts/regenerate_convergence_results.py", - "timestamp_utc": "2026-05-26T23:49:03.708249+00:00", - "command_line": "scripts/regenerate_convergence_results.py --system rh-conjugate --output-dir /home/eric/repos/q2mm-data/benchmarks --log-level INFO", + "timestamp_utc": "2026-05-27T22:37:23.173058+00:00", + "command_line": "scripts/regenerate_convergence_results.py --system rh-conjugate --n-evals 10 --output-dir /home/eric/repos/q2mm-data/benchmarks --log-level INFO", "q2mm": { - "git_sha": "85dc8c98957b7aee8ee29116da24a36c88817447", + "git_sha": "86d848397f69832fef39104c337704373d60c857", "git_dirty": false }, "q2mm_data": { - "git_sha": "8b0fcb7942146e7fdecd756852657f7dad98013b", + "git_sha": "a3cc8d7d540b66a896fd1b439cebdf49ddc7bc5c", "git_dirty": true }, "ratio_tol": 0.15, "maxiter": 500, + "n_evals": 10, "skip_optimization": false, "devices": { "jax_devices": [ @@ -29,45 +30,45 @@ "seminario": { "bond_length": { "n_refs": 457, - "r2": 0.8905137634867293, - "rmsd": 0.1294230893697596, - "mae": 0.05517176023850395 + "r2": 0.8918097560733633, + "rmsd": 0.12865481616059454, + "mae": 0.05447425008974926 }, "bond_angle": { "n_refs": 926, - "r2": 0.4561662490367857, - "rmsd": 16.52730904252892, - "mae": 10.949012379512544 + "r2": 0.4454842381645594, + "rmsd": 16.688834857689724, + "mae": 11.022942698827642 }, "eig_diagonal": { "n_refs": 1244, - "r2": -7.862431939033796, - "rmsd": 0.37105941850237495, - "mae": 0.2725577088203847 + "r2": -7.862431939033797, + "rmsd": 0.371059418502375, + "mae": 0.27255770882038477 }, - "_objective_score": 6475860.312773374, + "_objective_score": 6468197.7295803, "_total_refs": 2627 }, "optimized": { "bond_length": { "n_refs": 457, - "r2": 0.8883354248575497, - "rmsd": 0.13070424943293668, - "mae": 0.05532148041526235 + "r2": 0.889696596952639, + "rmsd": 0.12990517558689313, + "mae": 0.05507317667934524 }, "bond_angle": { "n_refs": 926, - "r2": 0.442739178322207, - "rmsd": 16.730091839905224, - "mae": 11.054143042578117 + "r2": 0.4532236703623872, + "rmsd": 16.57196174992739, + "mae": 10.895252379752609 }, "eig_diagonal": { "n_refs": 1244, - "r2": -7.862431939033796, - "rmsd": 0.37105941850237495, + "r2": -7.862431939033797, + "rmsd": 0.371059418502375, "mae": 0.27255770882038477 }, - "_objective_score": 6384510.201354226, + "_objective_score": 6440960.414222153, "_total_refs": 2627 } } diff --git a/benchmarks/rh-1,4-conjugate-addition/convergence/rh-conjugate_optimized.fld b/benchmarks/rh-1,4-conjugate-addition/convergence/rh-conjugate_optimized.fld index 22b532b..52fdc3c 100644 --- a/benchmarks/rh-1,4-conjugate-addition/convergence/rh-conjugate_optimized.fld +++ b/benchmarks/rh-1,4-conjugate-addition/convergence/rh-conjugate_optimized.fld @@ -240,7 +240,7 @@ 2 D1 Rh D1 81.3000 0.1003 2 C2 D1 Rh 90.0000 5.3557 2 C2 D1 C2 180.0000 0.2718 - 2 C2 C2 D1 0.0000 0.1057 + 2 C2 C2 D1 30.0000 0.1057 2 C0 C2 D1 106.0000 0.9638 2 D1 C2 H1 122.9167 0.1014 2 C2 C2 H1 127.1757 0.4539 diff --git a/benchmarks/rh-1,4-conjugate-addition/convergence/validation_results.json b/benchmarks/rh-1,4-conjugate-addition/convergence/validation_results.json index e0be4af..5d88179 100644 --- a/benchmarks/rh-1,4-conjugate-addition/convergence/validation_results.json +++ b/benchmarks/rh-1,4-conjugate-addition/convergence/validation_results.json @@ -1,18 +1,19 @@ { "provenance": { "generator": "scripts/regenerate_convergence_results.py", - "timestamp_utc": "2026-05-26T23:49:03.708249+00:00", - "command_line": "scripts/regenerate_convergence_results.py --system rh-conjugate --output-dir /home/eric/repos/q2mm-data/benchmarks --log-level INFO", + "timestamp_utc": "2026-05-27T22:37:23.173058+00:00", + "command_line": "scripts/regenerate_convergence_results.py --system rh-conjugate --n-evals 10 --output-dir /home/eric/repos/q2mm-data/benchmarks --log-level INFO", "q2mm": { - "git_sha": "85dc8c98957b7aee8ee29116da24a36c88817447", + "git_sha": "86d848397f69832fef39104c337704373d60c857", "git_dirty": false }, "q2mm_data": { - "git_sha": "8b0fcb7942146e7fdecd756852657f7dad98013b", + "git_sha": "a3cc8d7d540b66a896fd1b439cebdf49ddc7bc5c", "git_dirty": true }, "ratio_tol": 0.15, "maxiter": 500, + "n_evals": 10, "skip_optimization": false, "devices": { "jax_devices": [ @@ -29,56 +30,65 @@ "system": "rh-conjugate", "n_molecules": 10, "n_active_params": 488, - "initial_obj_score": 6475860.312773374, - "initial_jaxloss": 6575276.17848163, - "ratio": 1.0153517619137278, + "initial_obj_score": 6468197.7295803, + "initial_jaxloss": 6532877.0146037415, + "ratio": 1.0099995837677707, "ratio_status": "ok", "ratio_passes": true, "seminario": { "bond_length": { "n_refs": 457, - "r2": 0.8905137634867293, - "rmsd": 0.1294230893697596, - "mae": 0.05517176023850395 + "r2": 0.8918097560733633, + "rmsd": 0.12865481616059454, + "mae": 0.05447425008974926 }, "bond_angle": { "n_refs": 926, - "r2": 0.4561662490367857, - "rmsd": 16.52730904252892, - "mae": 10.949012379512544 + "r2": 0.4454842381645594, + "rmsd": 16.688834857689724, + "mae": 11.022942698827642 }, "eig_diagonal": { "n_refs": 1244, - "r2": -7.862431939033796, - "rmsd": 0.37105941850237495, - "mae": 0.2725577088203847 + "r2": -7.862431939033797, + "rmsd": 0.371059418502375, + "mae": 0.27255770882038477 } }, - "final_obj_score": 6384510.201354226, - "improvement_pct": 0.0, - "n_iterations": 2, + "final_obj_score": 6440960.414222153, + "initial_obj_score_mean": 6430213.26266556, + "initial_obj_score_ci95": 26092.524294256793, + "final_obj_score_mean": 6435380.490532473, + "final_obj_score_ci95": 49696.31504475936, + "improvement_pct_mean": -0.08035857685957382, + "improvement_significant": false, + "final_optimizer_score": 6065297.681528205, + "initial_optimizer_score": 6349713.260742212, + "n_iterations": 1, "n_evaluations": 2, "converged": true, "message": "CONVERGENCE: RELATIVE REDUCTION OF F <= FACTR*EPSMCH", "jac_mode": "jax_loss", - "opt_time_s": 623.5435450949881, + "opt_time_s": 627.7275389070273, + "improvement_pct": 0.4210958986857416, + "surrogate_improvement_pct": 4.4791877606889186, "optimized": { "bond_length": { "n_refs": 457, - "r2": 0.8883354248575497, - "rmsd": 0.13070424943293668, - "mae": 0.05532148041526235 + "r2": 0.889696596952639, + "rmsd": 0.12990517558689313, + "mae": 0.05507317667934524 }, "bond_angle": { "n_refs": 926, - "r2": 0.442739178322207, - "rmsd": 16.730091839905224, - "mae": 11.054143042578117 + "r2": 0.4532236703623872, + "rmsd": 16.57196174992739, + "mae": 10.895252379752609 }, "eig_diagonal": { "n_refs": 1244, - "r2": -7.862431939033796, - "rmsd": 0.37105941850237495, + "r2": -7.862431939033797, + "rmsd": 0.371059418502375, "mae": 0.27255770882038477 } }