Preserve complete joint checkpoint epoch_05: all heads, learned task weights and exact resume state

epoch_05/atomic_preprocessor.pth

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:3027ae042736055c88e8ec87dc27b06009d5092c0d776722a7e510d5a8fe98a9
+size 19537832

epoch_05/combisolv_head.pth

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:2ae35d3e9957a94b7756101199e67fe8e5f12d07332d41212caf4750057b83f3
+size 1316387

epoch_05/combisolv_label_transform.json

@@ -0,0 +1,10 @@
+{
+  "transform": "z=(dGsolv-mean)/scale; no logarithm for signed free energies",
+  "target": "dGsolv_kcal_mol",
+  "temperature_K": 298.0,
+  "mean": -8.09165514299378,
+  "scale": 4.477049025182751,
+  "training_rows": 940497,
+  "fit_split": "CombiSolv-QM training only",
+  "temperature_feature": "Temperature_K / 298; constant 1 for this source"
+}

epoch_05/config.json

@@ -0,0 +1,36 @@
+{
+  "epochs": 5,
+  "seed": 42026,
+  "learning_rate_backbone": 1e-05,
+  "learning_rate_cosmo": 1e-05,
+  "deterministic_training": true,
+  "learning_rate_denoiser": 1e-05,
+  "learning_rate_combisolv": 0.0003,
+  "learning_rate_uncertainty": 0.001,
+  "weight_decay": 0.0001,
+  "gradient_clip": 1.0,
+  "cosmo_batch_size": 96,
+  "cosmo_atom_cap": 4000,
+  "qm_pair_batch_size": 256,
+  "qm_graph_batch_size": 64,
+  "qm_atom_cap": 3600,
+  "noise_sigma": 0.3,
+  "denoising_reduction": "Original atom_denoising_loss / 1088 embedding channels; raw loss also logged",
+  "task_order": [
+    "rem3di_denoising",
+    "cosmo",
+    "combisolv"
+  ],
+  "uncertainty_init": -0.5,
+  "uncertainty_objective": "sum(L_t/(2*exp(s_t)) + s_t/2); s is learned log variance; no weight normalization in objective",
+  "decorrelation_weight": 8.0,
+  "decorrelation": "Monroe off_diag_cov_loss: sum(offdiag(sample covariance)^2)/(D*(D-1)); average COSMO and unique CombiSolv molecular batches; outside UW",
+  "monroe_revision": "de075eabe98e4adbbedbc86ca9e877f4bfd9b629",
+  "temperature_input": "Temperature_K/298",
+  "qm_head": "concat(solute640, solvent640, T/298) -> Linear1281x256 -> SiLU -> Linear256x1",
+  "epoch_definition": "Maximum of full COSMO and full CombiSolv training-loader lengths. Cycle shorter loader. Every epoch covers every retained training row from each corpus.",
+  "initial_checkpoint": "Exact PCQMep2COSMOep10 used in existing BigSolDB evaluation",
+  "denoiser_initialization": "PCQM epoch2 decoder only; encoder/preprocessors/COSMO head all from COSMO10",
+  "frozen": "MACE-POLAR foundation only; full float32 raw features cached; learned atomic/geometric preprocessors trainable",
+  "evaluation": "Identical BigSolDB2.0 author test IDs, shared baseline geometries, concatenated solute+solvent+T, Kumo Large four estimators seed42 full75731-row context and all1281 columns; evaluate every epoch without test-based selection"
+}

epoch_05/cosmo_head.pth

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:80571af3e22996642d67fc0fdbc8bdedd29c332a13d21b7adbd458f90b6cb418
+size 818235

epoch_05/cosmo_label_transform.json

@@ -0,0 +1,479 @@
+{
+  "type": "log1p sigma bins; ln A; ln V; then train-only z-score",
+  "target_order": [
+    "p_000",
+    "p_001",
+    "p_002",
+    "p_003",
+    "p_004",
+    "p_005",
+    "p_006",
+    "p_007",
+    "p_008",
+    "p_009",
+    "p_010",
+    "p_011",
+    "p_012",
+    "p_013",
+    "p_014",
+    "p_015",
+    "p_016",
+    "p_017",
+    "p_018",
+    "p_019",
+    "p_020",
+    "p_021",
+    "p_022",
+    "p_023",
+    "p_024",
+    "p_025",
+    "p_026",
+    "p_027",
+    "p_028",
+    "p_029",
+    "p_030",
+    "p_031",
+    "p_032",
+    "p_033",
+    "p_034",
+    "p_035",
+    "p_036",
+    "p_037",
+    "p_038",
+    "p_039",
+    "p_040",
+    "p_041",
+    "p_042",
+    "p_043",
+    "p_044",
+    "p_045",
+    "p_046",
+    "p_047",
+    "p_048",
+    "p_049",
+    "p_050",
+    "p_051",
+    "p_052",
+    "p_053",
+    "p_054",
+    "p_055",
+    "p_056",
+    "p_057",
+    "p_058",
+    "p_059",
+    "p_060",
+    "p_061",
+    "p_062",
+    "p_063",
+    "p_064",
+    "p_065",
+    "p_066",
+    "p_067",
+    "p_068",
+    "p_069",
+    "p_070",
+    "p_071",
+    "p_072",
+    "p_073",
+    "p_074",
+    "p_075",
+    "p_076",
+    "p_077",
+    "p_078",
+    "p_079",
+    "p_080",
+    "p_081",
+    "p_082",
+    "p_083",
+    "p_084",
+    "p_085",
+    "p_086",
+    "p_087",
+    "p_088",
+    "p_089",
+    "p_090",
+    "p_091",
+    "p_092",
+    "p_093",
+    "p_094",
+    "p_095",
+    "p_096",
+    "p_097",
+    "p_098",
+    "p_099",
+    "p_100",
+    "p_101",
+    "p_102",
+    "p_103",
+    "p_104",
+    "p_105",
+    "p_106",
+    "p_107",
+    "p_108",
+    "p_109",
+    "p_110",
+    "p_111",
+    "p_112",
+    "p_113",
+    "p_114",
+    "p_115",
+    "p_116",
+    "p_117",
+    "p_118",
+    "p_119",
+    "p_120",
+    "p_121",
+    "p_122",
+    "p_123",
+    "p_124",
+    "p_125",
+    "p_126",
+    "p_127",
+    "p_128",
+    "p_129",
+    "p_130",
+    "p_131",
+    "p_132",
+    "p_133",
+    "p_134",
+    "p_135",
+    "p_136",
+    "p_137",
+    "p_138",
+    "p_139",
+    "p_140",
+    "p_141",
+    "p_142",
+    "p_143",
+    "p_144",
+    "p_145",
+    "p_146",
+    "p_147",
+    "p_148",
+    "p_149",
+    "p_150",
+    "p_151",
+    "p_152",
+    "area_A2",
+    "volume_A3"
+  ],
+  "mean": [
+    8.380486144699607e-07,
+    8.170017610828987e-06,
+    2.0915238047278387e-05,
+    3.27681837632434e-05,
+    8.074333107457156e-05,
+    0.0002861247837552605,
+    0.001326518531633694,
+    0.004916877496196705,
+    0.011981817742078193,
+    0.025212209041548122,
+    0.05172185567743261,
+    0.09803002305583101,
+    0.16138270788264483,
+    0.2427637711054756,
+    0.3518687736267336,
+    0.5057817618950716,
+    0.7375782010544943,
+    1.0797581338277584,
+    1.5853734955233514,
+    2.1725187273564557,
+    2.5678059109138465,
+    2.861295562386912,
+    3.085408249214598,
+    3.1461191122907612,
+    3.1015133406752784,
+    3.0279240870857165,
+    2.87050117877801,
+    2.634243819970659,
+    2.449466391125882,
+    2.288195688086702,
+    2.0239151038768695,
+    1.7111178215326954,
+    1.3609509065697838,
+    1.1182793097536774,
+    0.9492904890849289,
+    0.8189788812771568,
+    0.6854606839592708,
+    0.48075255533068767,
+    0.2649722497687526,
+    0.11843437153519244,
+    0.04193982319689983,
+    0.015004510992858421,
+    0.005280147819095237,
+    0.0015409809747944578,
+    0.0003657974259433133,
+    6.636352699846978e-05,
+    1.3602352790757499e-05,
+    1.0932624802623562e-05,
+    9.418483057152001e-06,
+    3.740000924816563e-06,
+    5.633458663314807e-07,
+    9.413880179429803e-07,
+    1.1430042602812263e-05,
+    4.659847781133379e-05,
+    0.00012592090916579857,
+    0.0005199583045108164,
+    0.003439805264181727,
+    0.01921706680597292,
+    0.05594608447627352,
+    0.07766871183470012,
+    0.0898455264344657,
+    0.11017822187100683,
+    0.12396159547053003,
+    0.1212779682994969,
+    0.11379767000106822,
+    0.10370588182590781,
+    0.09051919289774404,
+    0.07460033595399863,
+    0.05778283722929058,
+    0.041810288375614305,
+    0.027887332540523474,
+    0.0166446699087859,
+    0.008555667634930545,
+    0.0035384856441495628,
+    0.0010388178482535707,
+    0.00015331561412354082,
+    0.0,
+    0.0017438283324068007,
+    0.007308227324923565,
+    0.017191696632593546,
+    0.03189233201581869,
+    0.05136686140833279,
+    0.07441199152477848,
+    0.09824135838947495,
+    0.12137755026220899,
+    0.14365689200195464,
+    0.1632593476789965,
+    0.16656674487053091,
+    0.1284460061958782,
+    0.09245583568725846,
+    0.08056350776423725,
+    0.037150899103363146,
+    0.002070983512018004,
+    0.00014659766300605502,
+    4.0815223624283304e-05,
+    9.304632712292489e-06,
+    3.81867078575734e-06,
+    1.5893065012494808e-06,
+    3.478475902553605e-07,
+    0.0,
+    0.0,
+    0.0,
+    7.177191834799901e-07,
+    1.3617441403234144e-05,
+    6.017632824622888e-05,
+    0.00015455650173737452,
+    0.00045288054791214167,
+    0.0018118836316097335,
+    0.006401215888629875,
+    0.016671276751466478,
+    0.0449233124871712,
+    0.0909604394904889,
+    0.15253766107729305,
+    0.22152106179279338,
+    0.26680814777915485,
+    0.27732820530745667,
+    0.2674618346171086,
+    0.24934237436916404,
+    0.2221337394877077,
+    0.1763374100280771,
+    0.12871452262459887,
+    0.0857120158768439,
+    0.05037533839387179,
+    0.025904245665621328,
+    0.011372683447043315,
+    0.0038117101802703944,
+    0.0006773463114793507,
+    0.0,
+    0.013387384071052255,
+    0.06395534639503188,
+    0.15708520483659477,
+    0.2707084392594106,
+    0.3841344874792299,
+    0.5235491292917571,
+    0.6651104888580591,
+    0.7857649922757095,
+    0.8753693952875893,
+    0.9623002958585862,
+    1.0272357554989482,
+    0.940971176120119,
+    0.6877863742521675,
+    0.4025160810836494,
+    0.21602982774422033,
+    0.12830516213752738,
+    0.06864012491884658,
+    0.02985447045755106,
+    0.010537917138407928,
+    0.0025233185739566787,
+    0.00015017186616251077,
+    1.8447834168360124e-05,
+    2.7661249055037403e-06,
+    1.1892791615944129e-06,
+    2.977202041502143e-07,
+    5.494750179944967,
+    5.4163162667041025
+  ],
+  "scale": [
+    0.001,
+    0.001100655592366436,
+    0.0020318096814796005,
+    0.0021733844329214496,
+    0.0035353560804842433,
+    0.005840285483802007,
+    0.010305954048778357,
+    0.019521270192012694,
+    0.034756551554131945,
+    0.05676131900548431,
+    0.0901102262622236,
+    0.1403372314911472,
+    0.20509024843395354,
+    0.2822162537729505,
+    0.37415606089935044,
+    0.47119163709475825,
+    0.574102357826562,
+    0.6786750540375069,
+    0.733317421050219,
+    0.6771954591723318,
+    0.556773017570637,
+    0.4342258805177285,
+    0.39746405618113484,
+    0.44866699741465016,
+    0.46259709220051587,
+    0.46286171672829246,
+    0.4489262279728738,
+    0.4279872209493305,
+    0.5405202900695038,
+    0.5727731489526059,
+    0.5728527740197441,
+    0.5327107846544734,
+    0.44468098993976407,
+    0.4265259949520903,
+    0.4120068678223903,
+    0.40102220481754247,
+    0.38572094490027714,
+    0.31741746986486985,
+    0.23470015560217888,
+    0.14877731013788623,
+    0.07212576226503607,
+    0.036546032857940725,
+    0.017266641698265087,
+    0.008069550165586852,
+    0.004167715581539897,
+    0.002736512622047204,
+    0.0024349283181586195,
+    0.0023475069218819805,
+    0.002103598877866565,
+    0.00110648251834272,
+    0.001,
+    0.001,
+    0.0020656124658471183,
+    0.004928185101362229,
+    0.008695460858870975,
+    0.016665648384772854,
+    0.04232979634863596,
+    0.10360639877910419,
+    0.19131258154186984,
+    0.22773740522328936,
+    0.2326226996710052,
+    0.24592875375861276,
+    0.2557016905918099,
+    0.2436755189116813,
+    0.22659787262116318,
+    0.20646245790794623,
+    0.1818780439998964,
+    0.15412998100610192,
+    0.1252803961059364,
+    0.09682359070003162,
+    0.06966353991392125,
+    0.04530071943879437,
+    0.025548524405140445,
+    0.011797112632008437,
+    0.003979940105763632,
+    0.001,
+    0.001,
+    0.003786080933504439,
+    0.015678738199912935,
+    0.036343648065010656,
+    0.06612113448952427,
+    0.10392861083473838,
+    0.1467792828140967,
+    0.18937080161852568,
+    0.23043217761564008,
+    0.2717470842833606,
+    0.3118108302436472,
+    0.3305714282069775,
+    0.29253867214756496,
+    0.2723090802386529,
+    0.27244720651337634,
+    0.16622511407639395,
+    0.02788342881600927,
+    0.006744497003534632,
+    0.00321994228910301,
+    0.001265088230857373,
+    0.001,
+    0.001,
+    0.001,
+    0.001,
+    0.001,
+    0.001,
+    0.001,
+    0.0016166601506168298,
+    0.004921821091848985,
+    0.008821987474687494,
+    0.01636819344818819,
+    0.03407342341494594,
+    0.07259091137727963,
+    0.11156920632667323,
+    0.18194674585629,
+    0.2564956025775378,
+    0.31975178677899263,
+    0.37801986972012375,
+    0.40545483679392,
+    0.3996559557884099,
+    0.3776733555570623,
+    0.34371538139844143,
+    0.3054126679548293,
+    0.25499928686933504,
+    0.19915785667255353,
+    0.1423409146038974,
+    0.0888109716098626,
+    0.048180078443797576,
+    0.022516129174780526,
+    0.008127053648203666,
+    0.0015845339174832556,
+    0.001,
+    0.018806457464667668,
+    0.09021185873005992,
+    0.18595422214173182,
+    0.2303754890232731,
+    0.24838259992298453,
+    0.3103443694668422,
+    0.37535513284604133,
+    0.42593368544119065,
+    0.44736599505910724,
+    0.49773000091001635,
+    0.569380813121195,
+    0.5898783882016884,
+    0.5688860949044332,
+    0.4745459357677312,
+    0.3341376744115025,
+    0.25607154064136084,
+    0.1776187964246223,
+    0.11321387588946702,
+    0.06228198092188193,
+    0.026824735513326835,
+    0.006466486520629109,
+    0.0024624158133219787,
+    0.001,
+    0.001,
+    0.001,
+    0.1819544172285928,
+    0.20664726106950065
+  ],
+  "scale_floor": 0.001,
+  "train_rows": 353176,
+  "profile_units": "Angstrom^2",
+  "area_units": "Angstrom^2",
+  "volume_units": "Angstrom^3"
+}

epoch_05/data_manifest.json

@@ -0,0 +1,60 @@
+{
+  "preparation_version": 2,
+  "raw_revision": "eacfee378eaafa49c98b4e12e9d76e2c26de1626",
+  "cosmo_revision": "6aeb084c14fd757677d00665efac8d130611273c",
+  "raw_combisolv_rows": 1000000,
+  "unique_qm_molecules": 11029,
+  "combisolv_splits": {
+    "train": 940497,
+    "auxiliary_holdout": 31497,
+    "validation": 19576,
+    "benchmark_overlap": 8430
+  },
+  "cosmo_splits": {
+    "train": 352926,
+    "validation": 7082,
+    "new_holdout": 251
+  },
+  "bigsoldb_test_solute_groups": 126,
+  "new_training_benchmark_overlap": 0,
+  "exclusion": "Connectivity InChIKey, in both solute and solvent roles; validation solutes excluded across objectives",
+  "geometry_identity": "Canonical isomeric SMILES from supplied source InChI; original SMILES/InChI mapping preserved. This avoids RDKit 2026 legacy hypervalent nitrogen reinterpretation.",
+  "esol_freesolv": "Original COSMO quarantine preserved. CombiSolv training is protected against requested BigSolDB holdout; no claim of ESOL/FreeSolv quarantine for CombiSolv.",
+  "initial_checkpoint_exposure": "New exclusions cannot remove any BigSolDB or validation molecule exposure already present in the starting COSMO10/PCQM2 checkpoint.",
+  "source_manifest": {
+    "source_url": "https://zenodo.org/records/5970538/files/SolProp_v1.2.zip",
+    "source_zip_md5": "677d6f107df6fbd0e6d3963e32f06bdb",
+    "archive_member": "SolProp_v1.2/Data/CombiSolv-QM.txt",
+    "raw_sha256": "21ddbc2910578ba20ac3511eb059dae1eff96d557279b93d2fd91f0d2fb9b09d",
+    "rows": 1000000,
+    "solvents": 284,
+    "solutes": 11029,
+    "temperature_K": 298.0,
+    "target_unit": "kcal/mol",
+    "parquet_sha256": "87a3d68048b6091c3f925b90c0272ee89730014081278ddd3bf3d7e6dd7eeabe"
+  },
+  "files": {
+    "combisolv_pairs.parquet": "71ea0b5bab8b316f960c7311eec568e1209e3aa760d3b78ed6d739920209f6bc",
+    "combisolv_molecules.parquet": "4269bf364c130d452e88e55790911a67a70250b2c2342cf4171beb05fc8fc749",
+    "cosmo-000.parquet": "11cd69fb7d4b485023a62dd33f895a17a6662c8324137ebbbadabeed5adffaaa",
+    "cosmo-001.parquet": "81e5ac7881dce1a205f8d50ba74d9bf22612b3c6b27ed725409d063972f3eb10",
+    "cosmo-002.parquet": "39b2deed7b78be1b6c42a700852d52606eb692b99d980ed3070076496980f5a9",
+    "cosmo-003.parquet": "6b81aef2bca4cd3057e00203788fd474cafacca6589665ecd69d6241220488b7",
+    "cosmo-004.parquet": "1c75cae4ae473d38ca94b0f67229b606784fe2cc90da757e489336287181e1bc",
+    "cosmo-005.parquet": "61992cf07ffd83db185d09596919fe028e44a9e2f035c10ce5a91f14e7e55096",
+    "cosmo-006.parquet": "446912783038bce48f7eb765d98dbb72968fd6296f5ae7157a40939d7ec4a5ab",
+    "cosmo-007.parquet": "4935f421e1c3e8e02166b75c0e2f531fd198c9ef53182690c1f27dcdffffb4ae",
+    "cosmo_label_transform.json": "792906fdfe2102e272bd3e2a9e7271e9349973ca8832024de600ecf0b2aff31e",
+    "source_structure_mapping.parquet": "21603efef3bf431753f761d38d3d8f9fc87e55ea535e4c30f6dfa008fc691c3d",
+    "combisolv_label_transform.json": "f1f8a5a4c2251c19cfee848f06731120c2fedab2c1dc354062d3664c1f223a60",
+    "heldout_groups.json": "e3eb66f67689fcf3672798daabe2cee35fa77a36270feb37a3ce968083fac37f",
+    "geometry_failures.json": "4f53cda18c2baa0c0354bb5f9a3ecbe5ed12ab4d8e11ba873c2f11161202b945",
+    "combisolv_geometries.parquet": "22e82e12d66dd68d12cab9c0b00db3dea7eee5d3147393fac9eefcb7abb40fd4",
+    "geometry_manifest.json": "a9e4f943fea3e78381b898b851f1014b4ae70125db019d392a4ee9e9324f6ad1",
+    "bigsoldb_fixed_geometries.parquet": "5907c1cb3cca494f52ea8225c694542da4c963c201e4a212a9bc75758f2a2d41",
+    "combisolv_train.parquet": "d252876658ef1334696989b674f38d433a9a420b61c4f3949e892cb3d09b2d14",
+    "combisolv_auxiliary_holdout.parquet": "1f8596a922c3e0412d1e5db5972543b350a1242bd44658d63b46e94ebd8a99de",
+    "combisolv_validation.parquet": "71b71b50ef2b537306b5d708225fbbe286b7d879142b9d878787cd420dcf3f0e",
+    "combisolv_benchmark_overlap.parquet": "c35faf8b255154b1208e832e39436d0b62606745d9d479719b6406ad9e382d72"
+  }
+}

epoch_05/denoising_decoder.pth

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:c137ac724be1e3d599100e1271e0030e336e1d18a3c4671584c8e9fd96d9cc7d
+size 352590523

epoch_05/encoder.pth

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:ff588ef9813aa9ede6b9ca6f2d24082a832c7bb8ff49e3bc0972fc47f34759f2
+size 310115859

epoch_05/geometric_preprocessor.pth

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:f9d21404afa09d9a2ca89e4e10c58251f2cb205a24d1466d1aaf6a2556adba68
+size 6632

epoch_05/initialization.json

@@ -0,0 +1,21 @@
+{
+  "initial_checkpoint_repository": "Queimo/rem3di-pcqm-epoch2-cosmo",
+  "initial_checkpoint_path": "epoch_10",
+  "initial_checkpoint_revision": "9266a41fbe3b36afe0615e0c3ba232ca74bdeef7",
+  "initial_hashes": {
+    "encoder.pth": "97e616a16e8317717784929495ba3a030bfcd821038be6e05324624b17c409c0",
+    "atomic_preprocessor.pth": "9683883267a902773b4f6777eedb366befd016f4f7083bed62a1bd35ae113e3d",
+    "geometric_preprocessor.pth": "4da0843646d06fcd2ff5b13e1fd4fb4b22c8c0456d0507c59df01e665c4d6d7b",
+    "cosmo_head.pth": "1a43270e60f00c9428099e0e37ab62f77a2c219ea611d4f05194bc1abf69b0a7"
+  },
+  "frozen_foundation_sha256": "fab8b8713c832f31a2a853aaa22fd638be8a369cbf5095e6b3e982a18d10e93a",
+  "verified_against_bigsoldb_protocol": true,
+  "bigsoldb_protocol_sha256": "dcd893dc297eef5d50b225367f295cdded69a6a9cd9b53c8f8f63c241f7e371b",
+  "denoising_decoder": {
+    "repository": "Queimo/rem3di-pcqm500k-corrected",
+    "revision": "2f5c3b40b36259a13adc8412689254054bb93288",
+    "path": "runs/corrected_20261027/evaluation/paper_audit/author_pcqm500k_5ep/epoch_02/decoder.pth",
+    "sha256": "bffdd09bae9bcb2d863165546dea090a10be06d8a52b89e4f651e0f1c80ae7c4"
+  },
+  "explanation": "All encoder, atomic/geometric preprocessor and COSMO head weights come from the exact evaluated COSMO10 checkpoint. Only its omitted denoising decoder is restored from PCQM epoch2."
+}

epoch_05/manifest.json

@@ -0,0 +1,66 @@
+{
+  "epoch": 5,
+  "global_step": 18955,
+  "files": {
+    "encoder.pth": {
+      "bytes": 310115859,
+      "sha256": "ff588ef9813aa9ede6b9ca6f2d24082a832c7bb8ff49e3bc0972fc47f34759f2"
+    },
+    "atomic_preprocessor.pth": {
+      "bytes": 19537832,
+      "sha256": "3027ae042736055c88e8ec87dc27b06009d5092c0d776722a7e510d5a8fe98a9"
+    },
+    "geometric_preprocessor.pth": {
+      "bytes": 6632,
+      "sha256": "f9d21404afa09d9a2ca89e4e10c58251f2cb205a24d1466d1aaf6a2556adba68"
+    },
+    "cosmo_head.pth": {
+      "bytes": 818235,
+      "sha256": "80571af3e22996642d67fc0fdbc8bdedd29c332a13d21b7adbd458f90b6cb418"
+    },
+    "denoising_decoder.pth": {
+      "bytes": 352590523,
+      "sha256": "c137ac724be1e3d599100e1271e0030e336e1d18a3c4671584c8e9fd96d9cc7d"
+    },
+    "combisolv_head.pth": {
+      "bytes": 1316387,
+      "sha256": "2ae35d3e9957a94b7756101199e67fe8e5f12d07332d41212caf4750057b83f3"
+    },
+    "task_weighting.pth": {
+      "bytes": 1754,
+      "sha256": "302ec9d9bff20c7392de7e758c46c80fcbe1bd4dd815f7c7ab9c38cb6051e0e0"
+    },
+    "training_state.pt": {
+      "bytes": 1366267659,
+      "sha256": "d4989bd9153c6a250f091fcfcf12dee30b18f06868c64623e16ae88f298890b6"
+    },
+    "metrics.json": {
+      "bytes": 1620,
+      "sha256": "5a07a7d21a7a12a315a464dc7cd127fe83719d90229b65e121466094b8eeaa61"
+    },
+    "config.json": {
+      "bytes": 1919,
+      "sha256": "07bd20d2d0bf5614ed3bb040e84e3a8eec0bd5526d2f3f3263a16e88d27fb6ee"
+    },
+    "cosmo_label_transform.json": {
+      "bytes": 9794,
+      "sha256": "792906fdfe2102e272bd3e2a9e7271e9349973ca8832024de600ecf0b2aff31e"
+    },
+    "combisolv_label_transform.json": {
+      "bytes": 345,
+      "sha256": "f1f8a5a4c2251c19cfee848f06731120c2fedab2c1dc354062d3664c1f223a60"
+    },
+    "data_manifest.json": {
+      "bytes": 3917,
+      "sha256": "5c0afdedf507a4a0e046e28d46bf984e55b4fddeddf930330881dd3024829eab"
+    },
+    "initialization.json": {
+      "bytes": 1365,
+      "sha256": "e738c93a71df9fe49aa0b79371d523022301630c1cc2d46d891aa0f58e1267b3"
+    },
+    "post_training_architecture_config.yaml": {
+      "bytes": 1488,
+      "sha256": "8f0c7abafec8c58789d6082730a4f92c309c5faca03ed416e3a17dd16e7562b3"
+    }
+  }
+}

epoch_05/metrics.json

@@ -0,0 +1,49 @@
+{
+  "epoch": 5,
+  "global_step": 18955,
+  "seconds": 1986.5855548381805,
+  "train": {
+    "denoising": 0.003457021308723573,
+    "denoising_raw": 3.7612391838912473,
+    "cosmo": 0.05792431096909693,
+    "cov_cosmo": 8.096916945443393e-05,
+    "descriptor_std_cosmo": 0.1269760132268311,
+    "cosmo_sigma": 0.16291781587698662,
+    "cosmo_area": 0.0048018932632784535,
+    "cosmo_volume": 0.006053217625848809,
+    "combisolv": 0.003614889058398451,
+    "cov_combisolv": 0.00012897452984727596,
+    "descriptor_std_combisolv": 0.17644630146903936,
+    "total": -5.5199921679648885,
+    "gradient_norm": 25.16036537447991,
+    "combisolv_rmse_kcal_mol": 0.26552805366231863,
+    "log_variance_rem3di_denoising": -5.669655408182549,
+    "precision_rem3di_denoising": 144.97037629469878,
+    "log_variance_cosmo": -3.2577437833757332,
+    "precision_cosmo": 12.99549193194849,
+    "log_variance_combisolv": -5.630483053882089,
+    "precision_combisolv": 139.54959838392236
+  },
+  "validation": {
+    "denoising": 0.0020333974379496437,
+    "denoising_raw": 2.212336412489212,
+    "cosmo": 0.041553970370036636,
+    "cov_cosmo": 0.0001529229443882408,
+    "combisolv_rmse_kcal_mol": 0.5011524141861102,
+    "combisolv_mae_kcal_mol": 0.3286076351626095,
+    "cosmo_rows": 7082,
+    "combisolv_rows": 19576
+  },
+  "coverage": {
+    "cosmo_unique_rows": 352926,
+    "combisolv_unique_rows": 940497,
+    "cosmo_rows_with_repeats": 352926,
+    "combisolv_rows_with_repeats": 970449,
+    "every_training_row_covered": true
+  },
+  "task_log_variances": [
+    -5.677953243255615,
+    -3.255094289779663,
+    -5.698180198669434
+  ]
+}

epoch_05/post_training_architecture_config.yaml

@@ -0,0 +1,62 @@
+decoder_config:
+  N_layers: 4
+  attention_layer_config:
+    dim_feedforward: 4096
+    dropout: 0.3
+    embedding_dim: 1088
+    num_heads: 8
+  d_descriptor: 640
+  d_geo: 16
+  d_pair: 64
+embedding_preprocess_config:
+  chiral_embedding_dimension: 64
+  equivariant_rms_normalization: true
+  gated: true
+  input_dimension: 4096
+  input_equivariant_dimension: 3072
+  input_invariant_dimension: 1024
+  input_irreps: 512x0e+512x1o+512x0e+512x1o
+  invariant_irreps: 512x0e+512x0e
+  invariant_normalization_config:
+    kind: precomputed_normalization
+  output_irreps: 512x0e+512x0e+64x0o
+  output_irreps_dim: 1088
+  pseudoscalar_dimension: 64
+  pseudoscalar_irrep: 64x0o
+  pseudoscalars: true
+encoder_config:
+  N_layers: 4
+  attention_layer_config:
+    dim_feedforward: 4096
+    dropout: 0.3
+    embedding_dim: 1088
+    num_heads: 8
+  d_geo: 16
+  d_pair: 64
+global_aggregator_config:
+  aggregator_type_config:
+    aggregator_type: pma_attention
+    attn_dropout: 0.3
+    head_dim: 320
+    num_heads: 8
+    num_seeds: 4
+    reduction: mean
+    use_mlp: true
+  global_molecular_descriptor_dropout: 0.0
+  input_dim: 1088
+  output_dim: 640
+kind: encoder_decoder
+mace_config:
+  compute_forces: false
+  compute_stress: false
+  device: cuda
+  dtype: float32
+  enable_cueq: true
+  model_path: /home/fb638/research/mace_models/MACE-POLAR-1-M.model
+positional_encoding_config:
+  N_radial_basis_functions: 16
+  basis_function_config:
+    eps: 1e-08
+    kind: bessel
+  d_projection: 64
+  distance_cutoff: 32.0

epoch_05/task_weighting.pth

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:302ec9d9bff20c7392de7e758c46c80fcbe1bd4dd815f7c7ab9c38cb6051e0e0
+size 1754

epoch_05/training_state.pt

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:d4989bd9153c6a250f091fcfcf12dee30b18f06868c64623e16ae88f298890b6
+size 1366267659