Report based on data from 2025-01-16T19:10:17.205242+00:00
https://github.com/isi-usc-edu/qb-gsee-benchmark
Input data: Hamiltonian_features.csv, last modified Mon Dec 30 16:29:03 2024
Input data: GSEE-HC_utility_estimates_all_instances_task_uuids_v2.csv, last modified Thu Jan 9 12:11:19 2025
Latest creation time for a problem_instance.json file: Thu Jan 16 11:55:29 2025
Latest creation time for a performance_metrics.json file: Thu Jan 16 14:12:17 2025
Latest creation time for a solution.json file: Thu Jan 16 14:04:59 2025
number of problem_instances: 82
problem_instance.json with the most tasks: 16 (mo_n2_pincer/8a3787cc-d3d0-42a8-d9a9-7de2aed45208)
number of Hamiltonians (i.e., tasks): 230
minimum number of orbitals: 6
median number of orbitals: 53.5
maximum number of orbitals: 135
number of unique participating solvers: 9
solver_uuid:2dde727e-a881-44fa-aabf-bba6248e4baf
solver_short_name:SHCI_opt
compute_hardware_type:classical_computer
classical_hardware_details:{'computing_environment_name': 'LCRC Improv (per node)', 'cpu_description': '2x AMD EPYC 7713 64C', 'ram_available_gb': '256GB', 'clock_speed': '2 GHz', 'total_num_cores': 128}
algorithm_details:SHCI with optimized orbitals followed by SHCI+PT
software_details:SHCI Arrow Code (https://github.com/QMC-Cornell/shci).
performance_metrics_uuid: 5ab06b82-39c0-41e1-9612-02744f194e25
creation_timestamp: 2025-01-16T19:10:17.205242+00:00
number_of_problem_instances: 82
number_of_problem_instances_attempted: 41
number_of_problem_instances_solved: 41
number_of_tasks: 230
number_of_tasks_attempted: 162
number_of_tasks_solved: 149
number_of_tasks_solved_within_run_time_limit: 162
number_of_tasks_solved_within_accuracy_threshold: 149
max_run_time_of_attempted_tasks: 55299.387
sum_of_run_time_of_attempted_tasks: 1138067.4269999997
solvability_ratio: 0.9998
f1_score: [0.5691056910569106, 0.8427299703264095]
ml_metrics_calculator_version: 1
solver_uuid:fd13c864-baf1-44de-b52d-0e5dd69f647a
solver_short_name:CCSDT_PLACEHOLDER
compute_hardware_type:classical_computer
classical_hardware_details:{'cpu_description': 'CCSDT_PLACEHOLDER_cpu_description'}
algorithm_details:CCSDT_PLACEHOLDER_algorithm_details
software_details:CCSDT_PLACEHOLDER_software_details
performance_metrics_uuid: 4437d609-d148-434f-98ce-661069b852df
creation_timestamp: 2025-01-16T19:10:17.205242+00:00
number_of_problem_instances: 82
number_of_problem_instances_attempted: 4
number_of_problem_instances_solved: 4
number_of_tasks: 230
number_of_tasks_attempted: 53
number_of_tasks_solved: 53
number_of_tasks_solved_within_run_time_limit: 53
number_of_tasks_solved_within_accuracy_threshold: 53
max_run_time_of_attempted_tasks: 3600.0
sum_of_run_time_of_attempted_tasks: 190800.0
solvability_ratio: 0.0068
f1_score: [1.0, 1.0]
ml_metrics_calculator_version: 1
solver_uuid:418f060e-496b-4024-8d2d-9b1f8791e76d
solver_short_name:CISD
compute_hardware_type:classical_computer
classical_hardware_details:{'computing_environment_name': 'LCRC Improv (per node)', 'cpu_description': '2x AMD EPYC 7713 64C', 'ram_available_gb': '256GB', 'clock_speed': '2 GHz', 'total_num_cores': 128}
algorithm_details:CISD
software_details:pyscf (https://github.com/pyscf/pyscf).
performance_metrics_uuid: dcda23b6-0eb0-4da9-a605-b44aa85a6c69
creation_timestamp: 2025-01-16T19:10:17.205242+00:00
number_of_problem_instances: 82
number_of_problem_instances_attempted: 82
number_of_problem_instances_solved: 69
number_of_tasks: 230
number_of_tasks_attempted: 230
number_of_tasks_solved: 193
number_of_tasks_solved_within_run_time_limit: 230
number_of_tasks_solved_within_accuracy_threshold: 193
max_run_time_of_attempted_tasks: 62.58296537399292
sum_of_run_time_of_attempted_tasks: 2895.8530027866364
solvability_ratio: 0.9958
f1_score: [0.8131868131868132, 0.9539295392953929]
ml_metrics_calculator_version: 1
solver_uuid:c09217e6-d0f7-4b0f-81c4-79210b7ac878
solver_short_name:CCSD(T)
compute_hardware_type:classical_computer
classical_hardware_details:{'computing_environment_name': 'LCRC Improv (per node)', 'cpu_description': '2x AMD EPYC 7713 64C', 'ram_available_gb': '256GB', 'clock_speed': '2 GHz', 'total_num_cores': 128}
algorithm_details:CCSD(T)
software_details:pyscf (https://github.com/pyscf/pyscf).
performance_metrics_uuid: 87854781-4b5b-46c5-b915-9b83ea8bc162
creation_timestamp: 2025-01-16T19:10:17.205242+00:00
number_of_problem_instances: 82
number_of_problem_instances_attempted: 78
number_of_problem_instances_solved: 71
number_of_tasks: 230
number_of_tasks_attempted: 221
number_of_tasks_solved: 195
number_of_tasks_solved_within_run_time_limit: 221
number_of_tasks_solved_within_accuracy_threshold: 195
max_run_time_of_attempted_tasks: 493.4080808162689
sum_of_run_time_of_attempted_tasks: 12968.4871737957
solvability_ratio: 1.0
f1_score: [0.0, 0.9176470588235294]
ml_metrics_calculator_version: 1
solver_uuid:5f5e617a-19c2-4d82-bebc-b2d6b3dcb012
solver_short_name:HF
compute_hardware_type:classical_computer
classical_hardware_details:{'computing_environment_name': 'LCRC Improv (per node)', 'cpu_description': '2x AMD EPYC 7713 64C', 'ram_available_gb': '256GB', 'clock_speed': '2 GHz', 'total_num_cores': 128}
algorithm_details:Hartree Fock
software_details:pyscf (https://github.com/pyscf/pyscf).
performance_metrics_uuid: f1a801ad-90cd-4c33-98d7-0db4033d37ee
creation_timestamp: 2025-01-16T19:10:17.205242+00:00
number_of_problem_instances: 82
number_of_problem_instances_attempted: 82
number_of_problem_instances_solved: 56
number_of_tasks: 230
number_of_tasks_attempted: 230
number_of_tasks_solved: 174
number_of_tasks_solved_within_run_time_limit: 230
number_of_tasks_solved_within_accuracy_threshold: 174
max_run_time_of_attempted_tasks: 20.338801622390747
sum_of_run_time_of_attempted_tasks: 792.8028435707092
solvability_ratio: 0.9977
f1_score: [0.8888888888888888, 0.9580838323353293]
ml_metrics_calculator_version: 1
solver_uuid:b420358b-5def-41e6-8c5d-b9d93b6aecd2
solver_short_name:MP2
compute_hardware_type:classical_computer
classical_hardware_details:{'computing_environment_name': 'LCRC Improv (per node)', 'cpu_description': '2x AMD EPYC 7713 64C', 'ram_available_gb': '256GB', 'clock_speed': '2 GHz', 'total_num_cores': 128}
algorithm_details:MP2
software_details:pyscf (https://github.com/pyscf/pyscf).
performance_metrics_uuid: 9289dadd-3c1e-46eb-8fdc-ececc06f5927
creation_timestamp: 2025-01-16T19:10:17.205242+00:00
number_of_problem_instances: 82
number_of_problem_instances_attempted: 79
number_of_problem_instances_solved: 69
number_of_tasks: 230
number_of_tasks_attempted: 222
number_of_tasks_solved: 193
number_of_tasks_solved_within_run_time_limit: 222
number_of_tasks_solved_within_accuracy_threshold: 193
max_run_time_of_attempted_tasks: 2.230440139770508
sum_of_run_time_of_attempted_tasks: 87.6544258594513
solvability_ratio: 0.9958
f1_score: [0.8131868131868132, 0.9539295392953929]
ml_metrics_calculator_version: 1
solver_uuid:0a29e54f-bef9-4d19-bafa-d94b1c4b37aa
solver_short_name:CCSD
compute_hardware_type:classical_computer
classical_hardware_details:{'computing_environment_name': 'LCRC Improv (per node)', 'cpu_description': '2x AMD EPYC 7713 64C', 'ram_available_gb': '256GB', 'clock_speed': '2 GHz', 'total_num_cores': 128}
algorithm_details:CCSD
software_details:pyscf (https://github.com/pyscf/pyscf).
performance_metrics_uuid: c4cbf554-6a23-4603-a65b-1e8902b4bedc
creation_timestamp: 2025-01-16T19:10:17.205242+00:00
number_of_problem_instances: 82
number_of_problem_instances_attempted: 78
number_of_problem_instances_solved: 70
number_of_tasks: 230
number_of_tasks_attempted: 221
number_of_tasks_solved: 194
number_of_tasks_solved_within_run_time_limit: 221
number_of_tasks_solved_within_accuracy_threshold: 194
max_run_time_of_attempted_tasks: 485.1982181072235
sum_of_run_time_of_attempted_tasks: 12029.76450586319
solvability_ratio: 1.0
f1_score: [0.2706766917293233, 0.0]
ml_metrics_calculator_version: 1
solver_uuid:5dad4064-cd11-412f-85cb-d722afe3b3de
solver_short_name:DF_QPE
compute_hardware_type:quantum_computer
algorithm_details:{'algorithm_description': 'Double factorized QPE resource estimates based on methodology of arXiv:2406.06335. Note that the truncation error is not included in the error bounds and that the SCF compute time is not included in the preprocessing time. Ground-state overlap is taken to be that estimated for the dominant CSF as estimated by DMRG and that this DMRG runtime is not included in the classical compute costs.', 'algorithm_parameters': {'overlap_csv': 'overlaps.csv', 'sf_threshold': 1e-12, 'df_threshold': 0.001, 'max_orbitals': 70}}
software_details:[{'software_name': 'pyLIQTR', 'software_version': '1.2.1'}, {'software_name': 'qb-gsee-benchmark', 'software_version': '0.1.0a2.dev71+g5d9efab.d20241230'}, {'software_name': 'Python', 'software_version': '3.10.12 (main, Nov 6 2024, 20:22:13) [GCC 11.4.0]'}, {'software_name': 'qualtran', 'software_version': '0.2.0'}]
quantum_hardware_details:{'quantum_hardware_description': 'Optimistic superconducting hardware model based on that described in https://arxiv.org/abs/2011.03494.', 'quantum_hardware_parameters': {'num_factories': 4, 'physical_error_rate': 0.0001, 'cycle_time_microseconds': 1}}
logical_resource_estimate_solution_uuid:72dea71b-fb03-43f0-8086-eb37605ba3db
logical_resource_estimate_solver_uuid:f2d73e1f-3058-43c4-a634-b6c267c84ff1
performance_metrics_uuid: 4230575a-1659-4082-a570-4edd43498b3a
creation_timestamp: 2025-01-16T19:10:17.205242+00:00
number_of_problem_instances: 82
number_of_problem_instances_attempted: 24
number_of_problem_instances_solved: 3
number_of_tasks: 230
number_of_tasks_attempted: 163
number_of_tasks_solved: 26
number_of_tasks_solved_within_run_time_limit: 26
number_of_tasks_solved_within_accuracy_threshold: 163
max_run_time_of_attempted_tasks: 233737829.40462503
sum_of_run_time_of_attempted_tasks: 1180589418.3385448
solvability_ratio: 0.0232
f1_score: [0.9950738916256158, 0.9629629629629629]
ml_metrics_calculator_version: 1
solver_uuid:16537433-9f4c-4eae-a65d-787dc3b35b59
solver_short_name:DMRG_Niagara_cluster_lowest_energy
compute_hardware_type:classical_computer
classical_hardware_details:{'computing_environment_name': 'Niagara Cluster, Compute Canada', 'cpu_description': '40 Intel "Skylake" cores at 2.4 GHz or 40 Intel "CascadeLake" cores at 2.5 GHz', 'ram_available_gb': '202 GB (188 GiB)', 'clock_speed': '2.4 GHz or 2.5 GHz', 'total_num_cores': 40}
algorithm_details:DMRG with the lowest variational energy obtained so far.
software_details:Block2 v0.5.3rc16 with dmrghandler, commit version d603fdc6409fc194a416aa3a519362d5d91790d9 or later.
performance_metrics_uuid: f70d1823-51a8-40d3-9652-e570ee63bf4d
creation_timestamp: 2025-01-16T19:10:17.205242+00:00
number_of_problem_instances: 82
number_of_problem_instances_attempted: 82
number_of_problem_instances_solved: 45
number_of_tasks: 230
number_of_tasks_attempted: 230
number_of_tasks_solved: 174
number_of_tasks_solved_within_run_time_limit: 230
number_of_tasks_solved_within_accuracy_threshold: 174
max_run_time_of_attempted_tasks: 80820.729907066
sum_of_run_time_of_attempted_tasks: 2456481.4481055504
solvability_ratio: 0.5138
f1_score: [0.8545454545454545, 0.9542857142857143]
ml_metrics_calculator_version: 1
