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"cells": [
{
"cell_type": "markdown",
"id": "6086dfef",
"metadata": {},
"source": "# SI Figure S1: accuracy-vs-cost Pareto frontier (proton and carbon)\n\nFigure 2A for both nuclei in CDCl3: fitting RMSE vs total compute time, colored by method type, shaped by geometry source, sized by basis (panel A proton, B carbon)."
},
{
"cell_type": "code",
"execution_count": null,
"id": "66768963",
"metadata": {},
"outputs": [],
"source": "import os, sys\n\n# make the in-repo modules importable (not pip-installed)\nREPO = os.path.abspath(\"../..\")\nfor _p in (\"data/delta22\", \"analysis/code\", \"analysis/code/shared\"):\n sys.path.insert(0, os.path.join(REPO, _p))"
},
{
"cell_type": "code",
"id": "ded31d36",
"source": "import delta22\nimport pareto_plot\nimport paths",
"metadata": {},
"execution_count": null,
"outputs": []
},
{
"cell_type": "code",
"id": "354b195e",
"source": "DELTA22_HDF5 = paths.dataset_file(\"delta22\", root=REPO)\nXLSX = os.path.join(REPO, \"data\", \"delta22\", \"delta22_experimental.xlsx\")\n\ndef figure_path(name):\n os.makedirs(\"figures\", exist_ok=True)\n return os.path.join(\"figures\", name)",
"metadata": {},
"execution_count": null,
"outputs": []
},
{
"cell_type": "code",
"execution_count": null,
"id": "bd7563ca",
"metadata": {},
"outputs": [],
"source": "dft = delta22.load_query_df_dft(DELTA22_HDF5, XLSX, verbose=False)\nnn = delta22.load_query_df_nn(DELTA22_HDF5, XLSX, verbose=False)\ndft_gas_timings, nn_timings = delta22.load_pareto_timings(DELTA22_HDF5)\n\npoints = delta22.fig2a_pareto_points(dft, nn, dft_gas_timings, nn_timings, n_splits=100)\nprint(points[\"nmr_method\"].nunique(), \"methods;\",\n \"MagNET total time\", float(points.query(\"nmr_method=='MagNET'\")[\"total_time\"].iloc[0]), \"s\")"
},
{
"cell_type": "markdown",
"id": "06d579ec",
"metadata": {},
"source": [
"## Proton and carbon Pareto panels\n",
"\n",
"Panel A is the proton frontier, B the carbon; they differ only in y-range, the NMR reference point\n",
"(wp04 for ¹H, wb97xd for ¹³C), and label offsets."
]
},
{
"cell_type": "code",
"execution_count": null,
"id": "c5a5ed42",
"metadata": {},
"outputs": [],
"source": "method_legend_label_map = {\n \"MagNET-Zero\": \"MagNET-Zero\", \"ab initio\": r\"$\\it{ab\\ initio}$\", \"double hybrids\": \"double hybrid\",\n \"NMR-specific\": \"NMR-specific\", \"DFT\": \"DFT\",\n}\ngeometry_legend_label_map = {\"pbe0_tz\": \"DFT (PBE0/cc-pVTZ)\", \"aimnet2\": \"ML (AIMNet2)\"}\nmethod_color_map = {\"ab initio\": \"#53585f\", \"MagNET-Zero\": \"#000000\", \"double hybrids\": \"#b3a560\",\n \"NMR-specific\": \"#a72608\", \"DFT\": \"#4a8075\"}\ngeometry_marker_map = {\"aimnet2\": \"x\", \"pbe0_tz\": \"o\"}\n\n# which points to draw in each panel: MagNET-Zero, all PBE0-geometry DFT methods, plus one\n# AIMNet2-geometry NMR-specific reference (wp04 for proton, wb97xd for carbon)\nquery_str = (\"nucleus=='{nucleus}' and solvent == 'chloroform' and (\"\n \" (geometry_type=='aimnet2' and nmr_method.str.startswith('MagNET')) or\"\n \" (geometry_type=='pbe0_tz' and not nmr_method.str.startswith('MagNET')) or\"\n \" (geometry_type=='aimnet2' and nmr_method=='wp04' and basis=='pcSseg2' and nucleus=='H') or\"\n \" (geometry_type=='aimnet2' and nmr_method=='wb97xd' and basis=='pcSseg2' and nucleus=='C'))\")\n\nproton_label_positions = {\n (\"MagNET-Zero\", \"N/A\", \"aimnet2\"): {\"xytext\": (-28, 14)},\n (\"wp04\", \"pcSseg2\", \"aimnet2\"): {\"xytext\": (6, 4)},\n (\"pbe0\", \"pcSseg1\", \"pbe0_tz\"): {\"xytext\": (-22, -2)},\n (\"b2gp_plyp\", \"pcSseg1\", \"pbe0_tz\"): {\"xytext\": (4, 6)},\n (\"revdsd_pbep86\", \"pcSseg1\", \"pbe0_tz\"): {\"xytext\": (6, -4)},\n (\"revdsd_pbep86\", \"pcSseg2\", \"pbe0_tz\"): {\"xytext\": (6, 6)},\n (\"tpsstpss\", \"pcSseg2\", \"pbe0_tz\"): {\"xytext\": (6, -2)},\n (\"b97d3\", \"pcSseg3\", \"pbe0_tz\"): {\"xytext\": (-28, -2)},\n (\"mpw2plyp\", \"pcSseg3\", \"pbe0_tz\"): {\"xytext\": (8, 2)},\n (\"b2plyp\", \"pcSseg3\", \"pbe0_tz\"): {\"xytext\": (8, 0)},\n (\"tpsstpss\", \"pcSseg3\", \"pbe0_tz\"): {\"xytext\": (6, -12)},\n}\ncarbon_label_positions = {\n (\"MagNET-Zero\", \"N/A\", \"aimnet2\"): {\"xytext\": (-28, 14)},\n (\"wb97xd\", \"pcSseg2\", \"aimnet2\"): {\"xytext\": (6, -4)},\n (\"b2gp_plyp\", \"pcSseg1\", \"pbe0_tz\"): {\"xytext\": (-20, 8)},\n (\"revdsd_pbep86\", \"pcSseg1\", \"pbe0_tz\"): {\"xytext\": (0, -12)},\n (\"hf\", \"pcSseg1\", \"pbe0_tz\"): {\"xytext\": (6, -6)},\n (\"revdsd_pbep86\", \"pcSseg2\", \"pbe0_tz\"): {\"xytext\": (6, 0)},\n (\"tpsstpss\", \"pcSseg2\", \"pbe0_tz\"): {\"xytext\": (6, -4)},\n (\"mpw2plyp\", \"pcSseg3\", \"pbe0_tz\"): {\"xytext\": (8, 2)},\n (\"dsd_pbep86\", \"pcSseg3\", \"pbe0_tz\"): {\"xytext\": (8, 2)},\n (\"revdsd_pbep86\", \"pcSseg3\", \"pbe0_tz\"): {\"xytext\": (8, -6)},\n (\"m062x\", \"pcSseg3\", \"pbe0_tz\"): {\"xytext\": (8, 0)},\n (\"wp04\", \"pcSseg3\", \"pbe0_tz\"): {\"xytext\": (8, 0)},\n}"
},
{
"cell_type": "code",
"id": "ba4a0799",
"source": "pareto_plot.plot_pareto_panel(\n points, query_str, nucleus=\"H\", suptitle=\"MagNET Extends a Flat Pareto Frontier\",\n method_color_map=method_color_map, method_legend_label_map=method_legend_label_map,\n geometry_legend_label_map=geometry_legend_label_map, geometry_marker_map=geometry_marker_map,\n xlim_left=(1.7, 1.8), xlim_right=(3.8, 5.5), ylim=(0.08, 0.3),\n figsize=(12, 6), marker_alpha=0.8, manual_label_positions=proton_label_positions,\n save_png=figure_path(\"si_figure_s01_pareto_1H.png\"),\n)\n\npareto_plot.plot_pareto_panel(\n points, query_str, nucleus=\"C\", suptitle=\"MagNET Extends a Flat Pareto Frontier\",\n method_color_map=method_color_map, method_legend_label_map=method_legend_label_map,\n geometry_legend_label_map=geometry_legend_label_map, geometry_marker_map=geometry_marker_map,\n xlim_left=(1.7, 1.8), xlim_right=(3.8, 5.5), ylim=(1.2, 4.2),\n figsize=(12, 6), marker_alpha=0.8, manual_label_positions=carbon_label_positions,\n save_png=figure_path(\"si_figure_s01_pareto_13C.png\"),\n)",
"metadata": {},
"execution_count": null,
"outputs": []
}
],
"metadata": {
"language_info": {
"codemirror_mode": {
"name": "ipython",
"version": 3
},
"file_extension": ".py",
"mimetype": "text/x-python",
"name": "python",
"nbconvert_exporter": "python",
"pygments_lexer": "ipython3",
"version": "3.12.13"
}
},
"nbformat": 4,
"nbformat_minor": 5
} |