Add MD data

.gitattributes

@@ -192,3 +192,15 @@ lmdb_gt_ridge/data.0130.lmdb filter=lfs diff=lfs merge=lfs -text
 lmdb_gt_ridge/data.0131.lmdb filter=lfs diff=lfs merge=lfs -text
 lmdb_gt_ridge/data.0132.lmdb filter=lfs diff=lfs merge=lfs -text
 lmdb_gt_ridge/data.0133.lmdb filter=lfs diff=lfs merge=lfs -text
+MD/scdp_lmdb/benzene/data.0000.lmdb filter=lfs diff=lfs merge=lfs -text
+MD/scdp_lmdb/ethane/data.0000.lmdb filter=lfs diff=lfs merge=lfs -text
+MD/scdp_lmdb/ethanol/data.0000.lmdb filter=lfs diff=lfs merge=lfs -text
+MD/scdp_lmdb/malonaldehyde/data.0000.lmdb filter=lfs diff=lfs merge=lfs -text
+MD/scdp_lmdb/phenol/data.0000.lmdb filter=lfs diff=lfs merge=lfs -text
+MD/scdp_lmdb/resorcinol/data.0000.lmdb filter=lfs diff=lfs merge=lfs -text
+MD/scdp_lmdb_gt_ridge_beta1.3/benzene/data.0000.lmdb filter=lfs diff=lfs merge=lfs -text
+MD/scdp_lmdb_gt_ridge_beta1.3/ethane/data.0000.lmdb filter=lfs diff=lfs merge=lfs -text
+MD/scdp_lmdb_gt_ridge_beta1.3/ethanol/data.0000.lmdb filter=lfs diff=lfs merge=lfs -text
+MD/scdp_lmdb_gt_ridge_beta1.3/malonaldehyde/data.0000.lmdb filter=lfs diff=lfs merge=lfs -text
+MD/scdp_lmdb_gt_ridge_beta1.3/phenol/data.0000.lmdb filter=lfs diff=lfs merge=lfs -text
+MD/scdp_lmdb_gt_ridge_beta1.3/resorcinol/data.0000.lmdb filter=lfs diff=lfs merge=lfs -text

MD/flow_prior_ridge1e6_beta1.3/benzene/gt_coeff_flow_prior_stats.json

@@ -0,0 +1,22 @@
+{
+  "n_graphs": 1001,
+  "n_coeff_elements": 11159148,
+  "space": "normalized_gt_coeffs (gt_raw / coeff_norm_denominator, masked active GTOs)",
+  "gt": {
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+    "mean": 0.008670088241267512,
+    "std": 1.8172615989393406,
+    "rms": 1.8172822811576852,
+    "abs_mean": 0.9954578301438054,
+    "suggested_flow_prior_mu": 0.008670088241267512,
+    "suggested_flow_prior_sigma": 1.8172615989393406
+  },
+  "hydra_overrides": {
+    "model.flow_prior_mu": 0.008670088241267512,
+    "model.flow_prior_sigma": 1.8172615989393406
+  },
+  "residual_gt_minus_sad": null,
+  "note_residual": "Pass --sad_coeffs_path to also estimate prior stats for flow_target_mode=res (normalized c_gt - c_sad).",
+  "prior_stats_tag": "train",
+  "beta": 1.3
+}

MD/flow_prior_ridge1e6_beta1.3/ethane/gt_coeff_flow_prior_stats.json

@@ -0,0 +1,22 @@
+{
+  "n_graphs": 2000,
+  "n_coeff_elements": 12168000,
+  "space": "normalized_gt_coeffs (gt_raw / coeff_norm_denominator, masked active GTOs)",
+  "gt": {
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+    "mean": 0.008435532788597242,
+    "std": 3.6557021047032014,
+    "rms": 3.655711837186411,
+    "abs_mean": 2.2136992866210004,
+    "suggested_flow_prior_mu": 0.008435532788597242,
+    "suggested_flow_prior_sigma": 3.6557021047032014
+  },
+  "hydra_overrides": {
+    "model.flow_prior_mu": 0.008435532788597242,
+    "model.flow_prior_sigma": 3.6557021047032014
+  },
+  "residual_gt_minus_sad": null,
+  "note_residual": "Pass --sad_coeffs_path to also estimate prior stats for flow_target_mode=res (normalized c_gt - c_sad).",
+  "prior_stats_tag": "train",
+  "beta": 1.3
+}

MD/flow_prior_ridge1e6_beta1.3/ethanol/gt_coeff_flow_prior_stats.json

@@ -0,0 +1,22 @@
+{
+  "n_graphs": 1002,
+  "n_coeff_elements": 7294368,
+  "space": "normalized_gt_coeffs (gt_raw / coeff_norm_denominator, masked active GTOs)",
+  "gt": {
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+    "mean": 0.005635817718369937,
+    "std": 3.0378894564782692,
+    "rms": 3.037894684188902,
+    "abs_mean": 1.6596536489114389,
+    "suggested_flow_prior_mu": 0.005635817718369937,
+    "suggested_flow_prior_sigma": 3.0378894564782692
+  },
+  "hydra_overrides": {
+    "model.flow_prior_mu": 0.005635817718369937,
+    "model.flow_prior_sigma": 3.0378894564782692
+  },
+  "residual_gt_minus_sad": null,
+  "note_residual": "Pass --sad_coeffs_path to also estimate prior stats for flow_target_mode=res (normalized c_gt - c_sad).",
+  "prior_stats_tag": "train",
+  "beta": 1.3
+}

MD/flow_prior_ridge1e6_beta1.3/malonaldehyde/gt_coeff_flow_prior_stats.json

@@ -0,0 +1,22 @@
+{
+  "n_graphs": 2000,
+  "n_coeff_elements": 16231400,
+  "space": "normalized_gt_coeffs (gt_raw / coeff_norm_denominator, masked active GTOs)",
+  "gt": {
+    "count": 16231400,
+    "mean": 0.017925494043203455,
+    "std": 2.7930136827969125,
+    "rms": 2.7930712048974806,
+    "abs_mean": 1.3083523595331101,
+    "suggested_flow_prior_mu": 0.017925494043203455,
+    "suggested_flow_prior_sigma": 2.7930136827969125
+  },
+  "hydra_overrides": {
+    "model.flow_prior_mu": 0.017925494043203455,
+    "model.flow_prior_sigma": 2.7930136827969125
+  },
+  "residual_gt_minus_sad": null,
+  "note_residual": "Pass --sad_coeffs_path to also estimate prior stats for flow_target_mode=res (normalized c_gt - c_sad).",
+  "prior_stats_tag": "train",
+  "beta": 1.3
+}

MD/flow_prior_ridge1e6_beta1.3/phenol/gt_coeff_flow_prior_stats.json

@@ -0,0 +1,22 @@
+{
+  "n_graphs": 1001,
+  "n_coeff_elements": 12360348,
+  "space": "normalized_gt_coeffs (gt_raw / coeff_norm_denominator, masked active GTOs)",
+  "gt": {
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+    "mean": 0.005037187932829464,
+    "std": 1.9846056192284764,
+    "rms": 1.9846120117381925,
+    "abs_mean": 0.9861607045400288,
+    "suggested_flow_prior_mu": 0.005037187932829464,
+    "suggested_flow_prior_sigma": 1.9846056192284764
+  },
+  "hydra_overrides": {
+    "model.flow_prior_mu": 0.005037187932829464,
+    "model.flow_prior_sigma": 1.9846056192284764
+  },
+  "residual_gt_minus_sad": null,
+  "note_residual": "Pass --sad_coeffs_path to also estimate prior stats for flow_target_mode=res (normalized c_gt - c_sad).",
+  "prior_stats_tag": "train",
+  "beta": 1.3
+}

MD/flow_prior_ridge1e6_beta1.3/resorcinol/gt_coeff_flow_prior_stats.json

@@ -0,0 +1,22 @@
+{
+  "n_graphs": 1004,
+  "n_coeff_elements": 13602192,
+  "space": "normalized_gt_coeffs (gt_raw / coeff_norm_denominator, masked active GTOs)",
+  "gt": {
+    "count": 13602192,
+    "mean": 0.004724867169487745,
+    "std": 2.0182929296544465,
+    "rms": 2.0182984601547163,
+    "abs_mean": 0.9825433716230227,
+    "suggested_flow_prior_mu": 0.004724867169487745,
+    "suggested_flow_prior_sigma": 2.0182929296544465
+  },
+  "hydra_overrides": {
+    "model.flow_prior_mu": 0.004724867169487745,
+    "model.flow_prior_sigma": 2.0182929296544465
+  },
+  "residual_gt_minus_sad": null,
+  "note_residual": "Pass --sad_coeffs_path to also estimate prior stats for flow_target_mode=res (normalized c_gt - c_sad).",
+  "prior_stats_tag": "train",
+  "beta": 1.3
+}

MD/scdp_lmdb/benzene/data.0000.lmdb

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:59223150584fd80eeb5faad507933384a137f9ddea155f0349fbe212c30f53dc
+size 3055706112

MD/scdp_lmdb/benzene/datasplits.json

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+}

MD/scdp_lmdb/benzene/metadata.json

@@ -0,0 +1 @@
+{"target_mean": 0.049426741898059845, "target_var": 0.09023545682430267, "avg_num_neighbors": 11, "unique_atom_types": [0, 1, 6]}

MD/scdp_lmdb/benzene/units.json

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+{
+  "coord_units": "angstrom",
+  "density_units": "e/angstrom^3",
+  "cell_units": "angstrom",
+  "box_edge_angstrom": 10.583544211276823,
+  "grid_size": [
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+    50,
+    50
+  ],
+  "atom_cutoff": 6.0,
+  "max_neighbors": null,
+  "grid_convention": "gpwno"
+}

MD/scdp_lmdb/ethane/data.0000.lmdb

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+oid sha256:d329ef1d503fc0227e110d4835e040530645d41829d1661bd3680577de5e679d
+size 4435656704

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MD/scdp_lmdb/ethane/metadata.json

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+{"target_mean": 0.02306615188717842, "target_var": 0.039020102471113205, "avg_num_neighbors": 7, "unique_atom_types": [0, 1, 6]}

MD/scdp_lmdb/ethane/units.json

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+{
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MD/scdp_lmdb/ethanol/metadata.json

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+{"target_mean": 0.03295100852847099, "target_var": 0.09332586824893951, "avg_num_neighbors": 7, "unique_atom_types": [8, 1, 6, 0]}

MD/scdp_lmdb/ethanol/units.json

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+{
+  "coord_units": "angstrom",
+  "density_units": "e/angstrom^3",
+  "cell_units": "angstrom",
+  "box_edge_angstrom": 10.583544211276823,
+  "grid_size": [
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+  "atom_cutoff": 6.0,
+  "max_neighbors": null,
+  "grid_convention": "gpwno"
+}

MD/scdp_lmdb/malonaldehyde/data.0000.lmdb

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+version https://git-lfs.github.com/spec/v1
+oid sha256:5cdd0940c050c0e3e07259206cd8ed2de328873ee311cd834fc80c6cb3c5d39e
+size 4846546944

MD/scdp_lmdb/malonaldehyde/datasplits.json

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MD/scdp_lmdb/malonaldehyde/metadata.json

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MD/scdp_lmdb/malonaldehyde/units.json

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MD/scdp_lmdb/phenol/data.0000.lmdb

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MD/scdp_lmdb/phenol/metadata.json

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+{"target_mean": 0.059311117976903915, "target_var": 0.1463594138622284, "avg_num_neighbors": 12, "unique_atom_types": [8, 1, 6, 0]}

MD/scdp_lmdb/phenol/units.json

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+{
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+  "density_units": "e/angstrom^3",
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+  "grid_convention": "gpwno"
+}

MD/scdp_lmdb/resorcinol/data.0000.lmdb

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+oid sha256:436e3d35220825cb8c2a2d5ba49d26936b23c179938d96ccbd0d6ca0048a64fb
+size 4104314880

MD/scdp_lmdb/resorcinol/datasplits.json

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+    2002,
+    2003
+  ]
+}

MD/scdp_lmdb/resorcinol/metadata.json

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MD/scdp_lmdb/resorcinol/units.json

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+}

MD/scdp_lmdb_gt_ridge_beta1.3/benzene/data.0000.lmdb

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MD/scdp_lmdb_gt_ridge_beta1.3/ethanol/data.0000.lmdb

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MD/scdp_lmdb_gt_ridge_beta1.3/malonaldehyde/data.0000.lmdb

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MD/scdp_lmdb_gt_ridge_beta1.3/phenol/data.0000.lmdb

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MD/scdp_lmdb_gt_ridge_beta1.3/resorcinol/data.0000.lmdb

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