results_large.json

{
  "meta": {
    "scale": "large",
    "python": "3.12.13",
    "numpy": "2.5.1",
    "platform": "Linux-6.12.90-120.164.amzn2023.x86_64-x86_64-with-glibc2.41",
    "dtype": "float64",
    "runtime_sec": 5.349
  },
  "C1_reversibility": {
    "ode_singlestep_inverse_maxerr": {
      "euler": 1.7763568394002505e-15,
      "midpoint": 1.7763568394002505e-15,
      "heun2": 1.7763568394002505e-15,
      "rk3": 1.7763568394002505e-15,
      "rk4": 1.3322676295501878e-15
    },
    "sde_roundtrip_maxerr": {
      "100": 9.103828801926284e-15,
      "400": 1.2656542480726785e-14,
      "1000": 6.550315845288424e-14
    }
  },
  "C2_order": {
    "orders": {
      "euler": {
        "fitted": 0.9989275189644515,
        "expected": 1
      },
      "midpoint": {
        "fitted": 2.0254493335170802,
        "expected": 2
      },
      "rk3": {
        "fitted": 2.916706557317774,
        "expected": 3
      },
      "rk4": {
        "fitted": 4.060819666023759,
        "expected": 4
      }
    },
    "curves": {
      "euler": {
        "N": [
          8,
          16,
          32,
          64,
          128,
          256,
          512,
          1024
        ],
        "err": [
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          0.028345609045299803,
          0.014209091185697293,
          0.007122948849312657,
          0.003567240227502656,
          0.0017852093424090077,
          0.0008930206504679056,
          0.00044661666859878934
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      },
      "midpoint": {
        "N": [
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          16,
          32,
          64,
          128,
          256,
          512,
          1024
        ],
        "err": [
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          0.007727962133762172,
          0.0018653916173613835,
          0.0004578965568015423,
          0.00011339525869318826,
          2.821218136534498e-05,
          7.035844713393543e-06,
          1.756803186920725e-06
        ]
      },
      "rk3": {
        "N": [
          8,
          16,
          32,
          64,
          128,
          256,
          512,
          1024
        ],
        "err": [
          0.0015320059660882531,
          0.00024126426933561326,
          3.447655135758502e-05,
          4.574234775496511e-06,
          5.876620496629663e-07,
          7.442355291868204e-08,
          9.362379245755767e-09,
          1.1739821750668403e-09
        ]
      },
      "rk4": {
        "N": [
          8,
          16,
          32,
          64,
          128,
          256,
          512,
          1024
        ],
        "err": [
          0.0004443077897060102,
          2.52715393088157e-05,
          1.4633857194586692e-06,
          8.730738019447767e-08,
          5.320648350384505e-09,
          3.2820980736403505e-10,
          2.037679425154268e-11,
          1.2692620146040508e-12
        ]
      }
    }
  },
  "C3_solver_recovery": {
    "rex_euler_vs_ddim_step_maxerr": 3.552713678800501e-15,
    "rex_euler_vs_ddim_trajectory_maxerr": 6.661338147750939e-16
  },
  "C4_reconstruction": {
    "reconstruction_vs_N": {
      "N": [
        50,
        100,
        500,
        1000,
        2000
      ],
      "rex": [
        1.099120794378905e-14,
        1.942890293094024e-14,
        4.218847493575595e-14,
        9.264811140496931e-14,
        1.396660564978447e-13
      ],
      "ddim_naive": [
        0.9173690131989641,
        0.3621391736040436,
        0.09037194558663142,
        0.04520221282392542,
        0.017706109931167058
      ]
    },
    "zeta_stability_sweep": {
      "zeta": [
        0.5,
        0.7,
        0.8,
        0.9,
        0.95,
        0.99,
        1.0
      ],
      "recon": [
        2.90995569785381e+135,
        7.195146346022633e+62,
        1.4999189455751627e+34,
        362996090.368848,
        0.0015787502970463912,
        4.5989878572072485e-12,
        2.842170943040401e-14
      ]
    },
    "Nz": 500
  },
  "C5_toy_likelihood": {
    "toy_batch_roundtrip_maxerr": 7.66053886991358e-15,
    "toy_batch_roundtrip_meanerr": 1.7239356643605763e-15,
    "note": "toy mechanism only; not the tri-alanine MD experiment"
  }
}