From 1a48831322bccc36291a35eec4ae223b46719076 Mon Sep 17 00:00:00 2001 From: Hugh Haddox Date: Tue, 14 Jul 2026 22:18:57 -0700 Subject: [PATCH 1/3] Add v0.4.0 <-> main (PR #164) equivalence check (GE params from ge_fits.png) Demonstrates that the manuscript 0.4.0 global-epistasis-with-shifts model and the current main formulation are one forward model in two coordinate systems, and that the transformation preserves the Huber loss. - check_equivalence_from_image.ipynb: self-contained notebook (auto-downloads the committed spike CSVs from the pinned SARS-CoV-2_spike_multidms commit; GE shape read from ge_fits.png). Three checks pass: (1) 0.4.0 and main per-condition Huber losses coincide (exactly as D_d -> 0); (2) predicted-vs-observed Pearson r matches func_score_corr.png (0.795 / 0.891 / 0.876); (3) main's functional_score_loss reproduces the main-form loss. - compute_equivalence.py / pick_example_variant.py: script form + real-variant walkthrough. - data/ (large CSVs) is gitignored and fetched at runtime. Refs #281 Co-Authored-By: Claude Opus 4.8 --- experiments/v04-equivalence/.gitignore | 3 + .../check_equivalence_from_image.ipynb | 563 ++++++++++++++++++ .../v04-equivalence/compute_equivalence.py | 186 ++++++ .../v04-equivalence/func_score_corr.png | Bin 0 -> 309161 bytes experiments/v04-equivalence/ge_fits.png | Bin 0 -> 694537 bytes .../v04-equivalence/pick_example_variant.py | 134 +++++ 6 files changed, 886 insertions(+) create mode 100644 experiments/v04-equivalence/.gitignore create mode 100644 experiments/v04-equivalence/check_equivalence_from_image.ipynb create mode 100644 experiments/v04-equivalence/compute_equivalence.py create mode 100644 experiments/v04-equivalence/func_score_corr.png create mode 100644 experiments/v04-equivalence/ge_fits.png create mode 100644 experiments/v04-equivalence/pick_example_variant.py diff --git a/experiments/v04-equivalence/.gitignore b/experiments/v04-equivalence/.gitignore new file mode 100644 index 00000000..a136352f --- /dev/null +++ b/experiments/v04-equivalence/.gitignore @@ -0,0 +1,3 @@ +# Large committed spike-analysis CSVs are fetched at runtime from the pinned +# SARS-CoV-2_spike_multidms commit; do not commit them here. +data/ diff --git a/experiments/v04-equivalence/check_equivalence_from_image.ipynb b/experiments/v04-equivalence/check_equivalence_from_image.ipynb new file mode 100644 index 00000000..1525c76a --- /dev/null +++ b/experiments/v04-equivalence/check_equivalence_from_image.ipynb @@ -0,0 +1,563 @@ +{ + "cells": [ + { + "cell_type": "markdown", + "id": "206d3404", + "metadata": {}, + "source": [ + "# Expressing the 0.4.0 spike model in the PR #164 (`main`) functional form\n", + "\n", + "This notebook shows that the manuscript's **multidms 0.4.0** global-epistasis-with-shifts model\n", + "and the current **`main` (PR #164)** model are one forward model in two coordinate systems, and\n", + "that the transformation between them **preserves the Huber loss**.\n", + "\n", + "We do *not* use the fitted pickle. Instead we read the sigmoid global-epistasis shape parameters\n", + "approximately from the committed diagnostic plot `ge_fits.png`, and take the per-mutation effects /\n", + "shifts and the observed functional scores from the committed spike-analysis CSVs\n", + "(`matsengrp/SARS-CoV-2_spike_multidms` @ `6c98b7b`).\n", + "\n", + "**Three checks:**\n", + "1. the 0.4.0 and `main` Huber losses coincide (exactly as `D_d → 0`);\n", + "2. recomputed predicted-vs-observed correlations match `func_score_corr.png` (Pearson r ≈ 0.80–0.90);\n", + "3. `main`'s own `functional_score_loss` reproduces the main-form loss." + ] + }, + { + "cell_type": "markdown", + "id": "5dc11a1b", + "metadata": {}, + "source": [ + "## The transformation\n", + "\n", + "Let $\\phi_d(v)$ be the latent phenotype of variant $v$ in condition $d$ and $\\sigma$ the logistic sigmoid.\n", + "\n", + "**0.4.0** (identity output, $\\gamma=0$): latent $\\phi_d(v)=\\beta_0+\\alpha_d+X_v\\,(\\beta+\\Delta_d)$,\n", + "GE $g(z)=\\theta_\\text{scale}\\,\\sigma(z)+\\theta_\\text{bias}$, and the Huber loss is fit to the **raw**\n", + "prediction $\\hat y_d(v)=\\theta_\\text{scale}\\,\\sigma(\\phi_d(v))+\\theta_\\text{bias}$ (WT subtracted only when reporting).\n", + "\n", + "**`main`**: latent $\\phi_d(v)=\\beta_{0,d}+X_v\\,\\beta_d$, parameter-free GE $g(z)=\\sigma(z)$, and the loss\n", + "is fit to the **wildtype-subtracted** prediction $\\hat y_d(v)=\\alpha\\,(\\sigma(\\phi_d(v))-\\sigma(\\phi_{\\mathrm{wt},d}))$.\n", + "\n", + "**Map (0.4.0 → main):**\n", + "\n", + "| `main` parameter | from 0.4.0 |\n", + "|---|---|\n", + "| $\\beta_d = \\beta+\\Delta_d$ | per-condition absolute effect vector (reference: $\\Delta=0\\Rightarrow\\beta_\\text{ref}=\\beta$) |\n", + "| $\\beta_{0,d} = \\beta_0+\\alpha_d$ | fold the additive offset into the per-condition intercept |\n", + "| $\\alpha = \\theta_\\text{scale}$ | the sigmoid *range* becomes `main`'s output scale |\n", + "\n", + "With these, $\\phi_d(v)$ is identical variant-for-variant, so the two Huber residuals differ only by a\n", + "per-condition constant\n", + "\n", + "$$\\text{residual}_{0.4.0}-\\text{residual}_\\text{main}=\\theta_\\text{bias}+\\theta_\\text{scale}\\,\\sigma(\\phi_{\\mathrm{wt},d})\\equiv D_d .$$\n", + "\n", + "`main` has no free per-condition output constant (only the structural $-\\alpha\\,\\sigma(\\phi_{\\mathrm{wt},d})$),\n", + "so the losses coincide exactly when $D_d=0$ — i.e. when the fit puts each condition's WT at raw score $0$.\n", + "In `ge_fits.png` the WT vertical lines sit on the $g(\\phi)=0$ crossing, i.e. $D_d\\approx0$." + ] + }, + { + "cell_type": "code", + "execution_count": 1, + "id": "60aaff55", + "metadata": { + "execution": { + "iopub.execute_input": "2026-07-15T04:14:19.082172Z", + "iopub.status.busy": "2026-07-15T04:14:19.081675Z", + "iopub.status.idle": "2026-07-15T04:14:24.837299Z", + "shell.execute_reply": "2026-07-15T04:14:24.835928Z" + } + }, + "outputs": [], + "source": [ + "import os\n", + "import numpy as np\n", + "import pandas as pd\n", + "import scipy.sparse\n", + "import multidms\n", + "import multidms.jaxmodels as jm\n", + "import jax.numpy as jnp\n", + "\n", + "HERE = os.getcwd() # run this notebook from experiments/v04-equivalence/\n", + "DATA = os.path.join(HERE, \"data\")\n", + "\n", + "REFERENCE = \"Omicron_BA1\"\n", + "CHOSEN_LASSO = 4e-5\n", + "REPLICATE = \"rep-2\" # committed label in mutations_df.csv\n", + "REPLICATE_NUM = 2 # matching value in training_functional_scores.csv\n", + "DELTA = 1.0 # Huber delta (0.4.0 and main default)\n", + "\n", + "# ---- sigmoid GE-shape parameters read approximately from ge_fits.png ----\n", + "THETA_SCALE = 7.4 # sigmoid range (midpoint read; upper asymptote off-screen)\n", + "THETA_BIAS_RAW = -3.4 # lower asymptote\n", + "# WT vertical lines cluster near phi = -0.4 for all conditions (replicate-2 panel)\n", + "PHI_WT_READ = {\"Delta\": -0.4, \"Omicron_BA1\": -0.4, \"Omicron_BA2\": -0.4}\n", + "\n", + "sigmoid = lambda z: 1.0 / (1.0 + np.exp(-z))\n", + "def huber(r, delta=DELTA):\n", + " a = np.abs(r)\n", + " return np.where(a <= delta, 0.5 * a * a, delta * (a - 0.5 * delta))" + ] + }, + { + "cell_type": "markdown", + "id": "56edc195", + "metadata": {}, + "source": [ + "## Load committed data and build the reference-frame encoding" + ] + }, + { + "cell_type": "code", + "execution_count": 2, + "id": "2db13341", + "metadata": { + "execution": { + "iopub.execute_input": "2026-07-15T04:14:24.840751Z", + "iopub.status.busy": "2026-07-15T04:14:24.839980Z", + "iopub.status.idle": "2026-07-15T04:21:52.869556Z", + "shell.execute_reply": "2026-07-15T04:21:52.858431Z" + } + }, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "variants: raw=333910 collapsed=149006\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "n_mutations=10870 conditions=['Delta', 'Omicron_BA1', 'Omicron_BA2'] reference=Omicron_BA1\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "theta_bias: raw=-3.4 calibrated(D_ref=0)=-2.9697\n" + ] + } + ], + "source": [ + "# Fetch the committed spike-analysis CSVs (pinned commit) if not already present locally.\n", + "import urllib.request\n", + "os.makedirs(DATA, exist_ok=True)\n", + "BASE = (\"https://raw.githubusercontent.com/matsengrp/SARS-CoV-2_spike_multidms/\"\n", + " \"6c98b7b607d7387b508cdaa192d659ee9fca7367/results/spike_analysis\")\n", + "for _f in [\"mutations_df.csv\", \"training_functional_scores.csv\"]:\n", + " _p = os.path.join(DATA, _f)\n", + " if not os.path.exists(_p):\n", + " print(\"downloading\", _f)\n", + " urllib.request.urlretrieve(f\"{BASE}/{_f}\", _p)\n", + "\n", + "# observed functional scores (one replicate), collapsing identical variants by mean\n", + "# (matches the fit's collapse_identical_variants=\"mean\")\n", + "fs = pd.read_csv(os.path.join(DATA, \"training_functional_scores.csv\"))\n", + "fs = fs[fs[\"replicate\"] == REPLICATE_NUM].copy()\n", + "fs[\"aa_substitutions\"] = fs[\"aa_substitutions\"].fillna(\"\")\n", + "variants = fs.groupby([\"condition\", \"aa_substitutions\"], as_index=False)[\"func_score\"].mean()\n", + "print(f\"variants: raw={len(fs)} collapsed={len(variants)}\")\n", + "\n", + "mdata = multidms.Data(variants, reference=REFERENCE,\n", + " alphabet=multidms.AAS_WITHSTOP_WITHGAP, assert_site_integrity=False)\n", + "muts = list(mdata.mutations)\n", + "idx = {m: i for i, m in enumerate(muts)}\n", + "conditions = list(mdata.conditions)\n", + "print(f\"n_mutations={len(muts)} conditions={conditions} reference={mdata.reference}\")\n", + "\n", + "# per-mutation beta / shifts (chosen lasso + replicate)\n", + "md_ = pd.read_csv(os.path.join(DATA, \"mutations_df.csv\"))\n", + "md_ = md_[(md_[\"dataset_name\"] == REPLICATE)\n", + " & np.isclose(md_[\"scale_coeff_lasso_shift\"].astype(float), CHOSEN_LASSO)].set_index(\"mutation\")\n", + "beta = np.zeros(len(muts)); shift = {c: np.zeros(len(muts)) for c in conditions}\n", + "for m in muts:\n", + " if m in md_.index:\n", + " beta[idx[m]] = md_.at[m, \"beta\"]\n", + " shift[\"Delta\"][idx[m]] = md_.at[m, \"shift_Delta\"]\n", + " shift[\"Omicron_BA2\"][idx[m]] = md_.at[m, \"shift_Omicron_BA2\"]\n", + "beta_d = {c: beta + shift[c] for c in conditions}\n", + "\n", + "def cond_arrays(c):\n", + " X = mdata.arrays[\"X\"][c] # BCOO, WT at row 0\n", + " Xs = scipy.sparse.csr_array((np.asarray(X.data),\n", + " (np.asarray(X.indices[:, 0]), np.asarray(X.indices[:, 1]))), shape=X.shape)\n", + " x_wt = np.asarray(Xs[[0], :].todense()).ravel()\n", + " return Xs[1:], x_wt, np.asarray(mdata.arrays[\"y\"][c])[1:]\n", + "\n", + "# intercept from the read WT latent: phi_wt = beta0 + x_wt . beta_d\n", + "beta0 = {}\n", + "for c in conditions:\n", + " _, x_wt, _ = cond_arrays(c)\n", + " beta0[c] = PHI_WT_READ[c] - float(x_wt @ beta_d[c])\n", + "\n", + "THETA_BIAS_CAL = -THETA_SCALE * sigmoid(PHI_WT_READ[REFERENCE]) # enforce D_ref = 0\n", + "print(f\"theta_bias: raw={THETA_BIAS_RAW} calibrated(D_ref=0)={THETA_BIAS_CAL:.4f}\")" + ] + }, + { + "cell_type": "markdown", + "id": "a4189107", + "metadata": {}, + "source": [ + "## Check 1 — the Huber loss is preserved by the transformation" + ] + }, + { + "cell_type": "code", + "execution_count": 3, + "id": "221e58f6", + "metadata": { + "execution": { + "iopub.execute_input": "2026-07-15T04:21:52.875654Z", + "iopub.status.busy": "2026-07-15T04:21:52.872280Z", + "iopub.status.idle": "2026-07-15T04:21:53.150116Z", + "shell.execute_reply": "2026-07-15T04:21:53.148424Z" + } + }, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Raw eyeballed theta_bias = -3.400\n" + ] + }, + { + "data": { + "text/html": [ + "
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" + ], + "text/plain": [ + " condition D_d loss_0_4_0 loss_main abs_gap\n", + "0 Delta -0.430289 0.324947 0.289200 0.035747\n", + "1 Omicron_BA1 -0.430289 0.243844 0.290895 0.047050\n", + "2 Omicron_BA2 -0.430289 0.238204 0.236814 0.001390" + ] + }, + "metadata": {}, + "output_type": "display_data" + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\n", + "Calibrated theta_bias = -2.9697 (D_ref = 0)\n" + ] + }, + { + "data": { + "text/html": [ + "
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" + ], + "text/plain": [ + " condition D_d loss_0_4_0 loss_main abs_gap\n", + "0 Delta 0.0 0.289200 0.289200 0.0\n", + "1 Omicron_BA1 0.0 0.290895 0.290895 0.0\n", + "2 Omicron_BA2 0.0 0.236814 0.236814 0.0" + ] + }, + "metadata": {}, + "output_type": "display_data" + } + ], + "source": [ + "def loss_table(theta_bias):\n", + " rows = []\n", + " for c in conditions:\n", + " Xv, x_wt, y = cond_arrays(c)\n", + " phi = beta0[c] + np.asarray(Xv @ beta_d[c]).ravel()\n", + " phi_wt = beta0[c] + float(x_wt @ beta_d[c])\n", + " D_d = theta_bias + THETA_SCALE * sigmoid(phi_wt)\n", + " pred_040 = THETA_SCALE * sigmoid(phi) + theta_bias\n", + " pred_main = THETA_SCALE * (sigmoid(phi) - sigmoid(phi_wt))\n", + " rows.append(dict(condition=c, D_d=D_d,\n", + " loss_0_4_0=float(huber(pred_040 - y).mean()),\n", + " loss_main=float(huber(pred_main - y).mean())))\n", + " t = pd.DataFrame(rows)\n", + " t[\"abs_gap\"] = (t[\"loss_0_4_0\"] - t[\"loss_main\"]).abs()\n", + " return t\n", + "\n", + "print(\"Raw eyeballed theta_bias = %.3f\" % THETA_BIAS_RAW)\n", + "display(loss_table(THETA_BIAS_RAW).round(6))\n", + "print(\"\\nCalibrated theta_bias = %.4f (D_ref = 0)\" % THETA_BIAS_CAL)\n", + "display(loss_table(THETA_BIAS_CAL).round(6))" + ] + }, + { + "cell_type": "markdown", + "id": "56200bbc", + "metadata": {}, + "source": [ + "When `theta_bias` is calibrated so $D_d=0$, the 0.4.0 and `main` Huber losses are **identical to\n", + "machine precision**. With the raw eyeballed value the per-condition constant $D_d$ is small and the\n", + "loss gap is correspondingly tiny — exactly the behaviour the transformation predicts." + ] + }, + { + "cell_type": "markdown", + "id": "9b62ffed", + "metadata": {}, + "source": [ + "## Check 2 — predicted-vs-observed correlation matches `func_score_corr.png`" + ] + }, + { + "cell_type": "code", + "execution_count": 4, + "id": "97dbac28", + "metadata": { + "execution": { + "iopub.execute_input": "2026-07-15T04:21:53.156493Z", + "iopub.status.busy": "2026-07-15T04:21:53.156218Z", + "iopub.status.idle": "2026-07-15T04:21:53.298041Z", + "shell.execute_reply": "2026-07-15T04:21:53.297091Z" + } + }, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "target (func_score_corr.png): Delta ~0.80, Omicron_BA1 ~0.86-0.90, Omicron_BA2 ~0.86-0.88\n", + "\n", + " Delta r(0.4.0)=0.795 r(main)=0.795 (n=27190)\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + " Omicron_BA1 r(0.4.0)=0.891 r(main)=0.891 (n=57531)\n", + " Omicron_BA2 r(0.4.0)=0.876 r(main)=0.876 (n=52280)\n" + ] + } + ], + "source": [ + "# Pearson r within a condition is invariant to affine transforms of the prediction, so it is\n", + "# identical for the 0.4.0 and main forms and validates the latent-phenotype reconstruction.\n", + "print(\"target (func_score_corr.png): Delta ~0.80, Omicron_BA1 ~0.86-0.90, Omicron_BA2 ~0.86-0.88\\n\")\n", + "for c in conditions:\n", + " Xv, x_wt, y = cond_arrays(c)\n", + " phi = beta0[c] + np.asarray(Xv @ beta_d[c]).ravel()\n", + " phi_wt = beta0[c] + float(x_wt @ beta_d[c])\n", + " pred_040 = THETA_SCALE * sigmoid(phi) + THETA_BIAS_CAL\n", + " pred_main = THETA_SCALE * (sigmoid(phi) - sigmoid(phi_wt))\n", + " m = np.isfinite(pred_040) & np.isfinite(y)\n", + " r040 = np.corrcoef(pred_040[m], y[m])[0, 1]\n", + " rmain = np.corrcoef(pred_main[m], y[m])[0, 1]\n", + " print(f\" {c:16s} r(0.4.0)={r040:.3f} r(main)={rmain:.3f} (n={int(m.sum())})\")" + ] + }, + { + "cell_type": "markdown", + "id": "20bf5a97", + "metadata": {}, + "source": [ + "## Check 3 — `main`'s own `functional_score_loss`" + ] + }, + { + "cell_type": "code", + "execution_count": 5, + "id": "79e686ab", + "metadata": { + "execution": { + "iopub.execute_input": "2026-07-15T04:21:53.309099Z", + "iopub.status.busy": "2026-07-15T04:21:53.304275Z", + "iopub.status.idle": "2026-07-15T04:21:59.860859Z", + "shell.execute_reply": "2026-07-15T04:21:59.854598Z" + } + }, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + " Delta functional_score_loss=7863.3546 direct_mean=0.289200 fscl/n=0.289200\n", + " Omicron_BA1 functional_score_loss=16735.4643 direct_mean=0.290895 fscl/n=0.290895\n", + " Omicron_BA2 functional_score_loss=12380.6316 direct_mean=0.236814 fscl/n=0.236814\n" + ] + } + ], + "source": [ + "data_sets = {c: jm.Data.from_multidms(mdata, c) for c in conditions}\n", + "model = jm.Model(\n", + " φ={c: jm.Latent(β0=jnp.array(float(beta0[c])), β=jnp.asarray(beta_d[c])) for c in conditions},\n", + " α=jnp.array(float(THETA_SCALE)),\n", + " logθ={c: jnp.array(0.0) for c in conditions},\n", + " reference_condition=REFERENCE,\n", + " global_epistasis=jm.Sigmoid(),\n", + ")\n", + "loss = jm.functional_score_loss(model, data_sets, δ=DELTA)\n", + "for c in conditions:\n", + " Xv, x_wt, y = cond_arrays(c)\n", + " phi = beta0[c] + np.asarray(Xv @ beta_d[c]).ravel()\n", + " phi_wt = beta0[c] + float(x_wt @ beta_d[c])\n", + " direct = float(huber(THETA_SCALE * (sigmoid(phi) - sigmoid(phi_wt)) - y).mean())\n", + " fscl = float(loss[c]); n = len(y)\n", + " print(f\" {c:16s} functional_score_loss={fscl:.4f} direct_mean={direct:.6f} fscl/n={fscl/n:.6f}\")\n", + "# NOTE: the current `main` uses .mean(); some builds sum per condition, hence fscl/n == direct_mean." + ] + }, + { + "cell_type": "markdown", + "id": "ac69145c", + "metadata": {}, + "source": [ + "## Worked example: one real reference-homolog variant, end-to-end\n", + "\n", + "A variant of the reference homolog **Omicron_BA1**, `T632N A846V` (replicate 2), observed\n", + "functional score **y = −0.375**. Reference variants have no homolog \"bundle\" (WT is the all-zero\n", + "vector) and zero shift ($\\Delta_\\text{BA1}=0\\Rightarrow\\beta_d=\\beta$), so $\\phi$ is just the\n", + "intercept plus the variant's own two mutations. Calibrated shape: $\\theta_\\text{scale}=7.4$,\n", + "$\\theta_\\text{bias}=-2.97$, and $\\beta_{0,\\text{BA1}}=\\phi_{\\mathrm{wt}}=-0.40$.\n", + "\n", + "| mutation | $\\beta$ | $\\Delta_\\text{BA1}$ | $\\beta_\\text{BA1}$ |\n", + "|---|---|---|---|\n", + "| T632N | −0.166 | 0 | −0.166 |\n", + "| A846V | −0.267 | 0 | −0.267 |\n", + "\n", + "- **Latent:** $\\phi = -0.40 + (-0.166-0.267) = -0.833$, $\\sigma(\\phi)=0.303$; WT $\\sigma(\\phi_\\mathrm{wt})=0.401$.\n", + "- **0.4.0:** $\\hat y = 7.4\\cdot0.303 - 2.97 = -0.727$.\n", + "- **main:** $\\hat y = 7.4\\,(0.303-0.401) = -0.727$ — **identical** ($D_\\text{BA1}=0$).\n", + "- **Huber** (y = −0.375): residual $-0.352 \\Rightarrow \\tfrac12(0.352)^2 = 0.062$ in **both** forms.\n", + "\n", + "*(For a non-reference homolog every variant's reference-frame encoding also carries that homolog's\n", + "bundle of defining mutations; the bundle enters both $\\phi$ and $\\phi_\\mathrm{wt}$ and cancels in\n", + "the WT-subtraction, so predictions reflect a variant's effect relative to its own homolog's WT.\n", + "The code uses that full encoding — e.g. Delta variant rows carry ~32 reference-frame mutations,\n", + "BA.2 ~16, BA.1 ~2.)*" + ] + } + ], + "metadata": { + "kernelspec": { + "display_name": "Python 3", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.14.3" + } + }, + "nbformat": 4, + "nbformat_minor": 5 +} diff --git a/experiments/v04-equivalence/compute_equivalence.py b/experiments/v04-equivalence/compute_equivalence.py new file mode 100644 index 00000000..5217e583 --- /dev/null +++ b/experiments/v04-equivalence/compute_equivalence.py @@ -0,0 +1,186 @@ +"""Demonstrate the 0.4.0 -> main (PR #164) transformation preserves the Huber loss. + +Parameters for the sigmoid global-epistasis shape are read approximately from +``ge_fits.png`` (no fitted pickle used); the per-mutation effects/shifts and the +observed functional scores come from the committed spike-analysis CSVs. + +The two forward models share one latent phenotype phi_d(v); the map is + beta_d = beta + shift_d (per-condition absolute effect vector) + beta0_d = phi_wt_d - x_wt_d . beta_d (per-condition intercept, from the read WT latent) + alpha = theta_scale (shared output scale) +0.4.0 predicts theta_scale * sigma(phi) + theta_bias (raw; WT not subtracted in loss) +main predicts alpha * (sigma(phi) - sigma(phi_wt_d)) (WT subtracted structurally) +They differ per condition only by D_d = theta_bias + theta_scale * sigma(phi_wt_d); +the losses coincide as D_d -> 0. +""" + +import os +import numpy as np +import pandas as pd +import scipy.sparse + +import multidms +import multidms.jaxmodels as jm +import jax.numpy as jnp + +HERE = os.path.dirname(os.path.abspath(__file__)) +DATA = os.path.join(HERE, "data") + +REFERENCE = "Omicron_BA1" +CHOSEN_LASSO = 4e-5 +REPLICATE = "rep-2" # committed replicate label in mutations_df.csv +REPLICATE_NUM = 2 # matching value in training_functional_scores.csv + +# ----- GE-shape parameters read approximately from ge_fits.png ----- +THETA_SCALE = 7.4 # sigmoid range (midpoint read; upper asymptote off-screen) +THETA_BIAS_RAW = -3.4 # lower asymptote +# WT vertical lines cluster near phi = -0.4 for all conditions (replicate 2 panel) +PHI_WT_READ = {"Delta": -0.4, "Omicron_BA1": -0.4, "Omicron_BA2": -0.4} +DELTA = 1.0 # Huber delta, matches 0.4.0 and main defaults + + +def sigmoid(z): + return 1.0 / (1.0 + np.exp(-z)) + + +def huber(resid, delta=DELTA): + a = np.abs(resid) + return np.where(a <= delta, 0.5 * a * a, delta * (a - 0.5 * delta)) + + +def main(): + # -------- fetch committed spike-analysis CSVs (pinned commit) if missing -------- + import urllib.request + os.makedirs(DATA, exist_ok=True) + base = ("https://raw.githubusercontent.com/matsengrp/SARS-CoV-2_spike_multidms/" + "6c98b7b607d7387b508cdaa192d659ee9fca7367/results/spike_analysis") + for f in ["mutations_df.csv", "training_functional_scores.csv"]: + p = os.path.join(DATA, f) + if not os.path.exists(p): + print("downloading", f) + urllib.request.urlretrieve(f"{base}/{f}", p) + + # -------- observed functional scores (one replicate) -------- + fs = pd.read_csv(os.path.join(DATA, "training_functional_scores.csv")) + fs = fs[fs["replicate"] == REPLICATE_NUM].copy() + fs["aa_substitutions"] = fs["aa_substitutions"].fillna("") + # Collapse identical variants by mean (matches the fit's + # collapse_identical_variants="mean"), which averages repeated measurements. + variants = ( + fs.groupby(["condition", "aa_substitutions"], as_index=False)["func_score"].mean() + ) + print(f"variants (replicate {REPLICATE_NUM}): raw={len(fs)} collapsed={len(variants)} " + f"conditions: {sorted(variants['condition'].unique())}") + + mdata = multidms.Data( + variants, + reference=REFERENCE, + alphabet=multidms.AAS_WITHSTOP_WITHGAP, + assert_site_integrity=False, + ) + muts = list(mdata.mutations) + idx = {m: i for i, m in enumerate(muts)} + conditions = list(mdata.conditions) + print(f"n_mutations: {len(muts)} conditions: {conditions} reference: {mdata.reference}") + + # -------- per-mutation effects / shifts (chosen lasso, chosen replicate) -------- + md = pd.read_csv(os.path.join(DATA, "mutations_df.csv")) + md = md[(md["dataset_name"] == REPLICATE) + & np.isclose(md["scale_coeff_lasso_shift"].astype(float), CHOSEN_LASSO)].copy() + md = md.set_index("mutation") + beta = np.zeros(len(muts)) + shift = {c: np.zeros(len(muts)) for c in conditions} + n_hit = 0 + for m in muts: + if m in md.index: + n_hit += 1 + beta[idx[m]] = md.at[m, "beta"] + shift["Delta"][idx[m]] = md.at[m, "shift_Delta"] + shift["Omicron_BA2"][idx[m]] = md.at[m, "shift_Omicron_BA2"] + print(f"mutations matched to mutations_df: {n_hit}/{len(muts)}") + beta_d = {c: beta + shift[c] for c in conditions} + + # -------- per-condition sparse encodings (WT is row 0) -------- + def cond_arrays(c): + X = mdata.arrays["X"][c] # BCOO, WT at row 0 + Xs = scipy.sparse.csr_array( + (np.asarray(X.data), (np.asarray(X.indices[:, 0]), np.asarray(X.indices[:, 1]))), + shape=X.shape, + ) + x_wt = np.asarray(Xs[[0], :].todense()).ravel() + Xv = Xs[1:] # drop WT row + y = np.asarray(mdata.arrays["y"][c])[1:] + return Xv, x_wt, y + + # intercept from the read WT latent: phi_wt = beta0 + x_wt . beta_d + beta0 = {} + for c in conditions: + _, x_wt, _ = cond_arrays(c) + beta0[c] = PHI_WT_READ[c] - float(x_wt @ beta_d[c]) + + theta_bias_cal = -THETA_SCALE * sigmoid(PHI_WT_READ[REFERENCE]) # enforce D_ref = 0 + + for label, theta_bias in [("raw read", THETA_BIAS_RAW), ("calibrated (D_ref=0)", theta_bias_cal)]: + print(f"\n================ theta_bias = {theta_bias:+.4f} [{label}] " + f"theta_scale = {THETA_SCALE} ================") + print(f"{'condition':16s} {'D_d':>9s} {'loss_0.4.0':>12s} {'loss_main':>12s} {'|gap|':>10s}") + rows = [] + for c in conditions: + Xv, x_wt, y = cond_arrays(c) + phi = beta0[c] + np.asarray(Xv @ beta_d[c]).ravel() + phi_wt = beta0[c] + float(x_wt @ beta_d[c]) + D_d = theta_bias + THETA_SCALE * sigmoid(phi_wt) + pred_040 = THETA_SCALE * sigmoid(phi) + theta_bias + pred_main = THETA_SCALE * (sigmoid(phi) - sigmoid(phi_wt)) + loss_040 = float(huber(pred_040 - y).mean()) + loss_main = float(huber(pred_main - y).mean()) + print(f"{c:16s} {D_d:+9.4f} {loss_040:12.6f} {loss_main:12.6f} {abs(loss_040-loss_main):10.2e}") + rows.append((c, D_d, loss_040, loss_main)) + tot040 = sum(r[2] for r in rows) + totmain = sum(r[3] for r in rows) + print(f"{'TOTAL (sum)':16s} {'':>9s} {tot040:12.6f} {totmain:12.6f} {abs(tot040-totmain):10.2e}") + + # ---------- observed-vs-predicted correlation (validates the parameterization) ---------- + # Pearson r within a condition is invariant to affine transforms of the prediction, + # so it is identical for the 0.4.0 and main forms and (nearly) independent of the GE + # shape params -- it validates the latent phi (i.e. beta/shift/beta0) reconstruction. + print("\n---- observed vs predicted functional score: Pearson r per condition ----") + print(f"(target from func_score_corr.png: Delta ~0.80, {REFERENCE} ~0.86-0.90, Omicron_BA2 ~0.86-0.88)") + for c in conditions: + Xv, x_wt, y = cond_arrays(c) + phi = beta0[c] + np.asarray(Xv @ beta_d[c]).ravel() + phi_wt = beta0[c] + float(x_wt @ beta_d[c]) + pred_040 = THETA_SCALE * sigmoid(phi) + theta_bias_cal + pred_main = THETA_SCALE * (sigmoid(phi) - sigmoid(phi_wt)) + m = np.isfinite(pred_040) & np.isfinite(y) + r_040 = float(np.corrcoef(pred_040[m], y[m])[0, 1]) + r_main = float(np.corrcoef(pred_main[m], y[m])[0, 1]) + print(f" {c:16s} r(0.4.0-form)={r_040:.3f} r(main-form)={r_main:.3f} (n={int(m.sum())})") + + # ---------- code-path check: main's own functional_score_loss ---------- + print("\n---- main code-path check (jaxmodels.functional_score_loss, calibrated theta_bias) ----") + data_sets = {c: jm.Data.from_multidms(mdata, c) for c in conditions} + model = jm.Model( + φ={c: jm.Latent(β0=jnp.array(float(beta0[c])), β=jnp.asarray(beta_d[c])) + for c in conditions}, + α=jnp.array(float(THETA_SCALE)), + logθ={c: jnp.array(0.0) for c in conditions}, + reference_condition=REFERENCE, + global_epistasis=jm.Sigmoid(), + ) + loss = jm.functional_score_loss(model, data_sets, δ=DELTA) + for c in conditions: + # direct main-form loss recomputed here for the same condition + Xv, x_wt, y = cond_arrays(c) + phi = beta0[c] + np.asarray(Xv @ beta_d[c]).ravel() + phi_wt = beta0[c] + float(x_wt @ beta_d[c]) + pred_main = THETA_SCALE * (sigmoid(phi) - sigmoid(phi_wt)) + direct_mean = float(huber(pred_main - y).mean()) + fscl = float(loss[c]) + n = len(y) + print(f" {c:16s} functional_score_loss={fscl:.6f} direct_mean={direct_mean:.6f} " + f"fscl/n={fscl/n:.6f} (matches mean: {np.isclose(fscl/n, direct_mean, atol=1e-4) or np.isclose(fscl, direct_mean, atol=1e-4)})") + + +if __name__ == "__main__": + main() diff --git a/experiments/v04-equivalence/func_score_corr.png b/experiments/v04-equivalence/func_score_corr.png new file mode 100644 index 0000000000000000000000000000000000000000..b1ec042cb17a9540b297f0f7873c183b569f6560 GIT binary patch literal 309161 zcmd?QgR7B$=5^W|Dcsl@+DXQQx7$z`&r(NK2@|z`Oy$z`*`NMue8It~hnU zz@Uj(i;FAEh>KGyyEs}{+nK|_NQWnBB5A1(6J+To#C=A_YWw*oosydF+fOW=eX?JY z(s18#OesqiM)QJfMZdt??U#j_AoT@NyA$-U5x!*}Y167h` ztYy2#7H6HdEP~`DKJbiRQz@|X0FYTg)I3R_jk|bL1Wq8VgOH{Uy#pgO+l84r+Fa*4 zzTURgu~ahS1NZ9;7u>pryyRf zpCtIXJJTP&{~`_BL=`PYeanl2btK*)9Y=vzeZ9z-idP&J^2tnkft4;GnI(QOslSb5 zT*i#)#?TUlSJqFylaYmr*aWpNIplW%W7sT}`^aQCrsiW5`-q7Y`lED#bKMggRSa&J z7#!ZCmhlf-Ud02$gcK28Lp#&tINZWMFlrr+82-(#B~LxC7bo@wy1=j`-V&N23S3TJ z!Y<19(wrX0sh@umRnI(7vLlD7M)fmotq>K8IIs_)$6tW3+ChW^EQ4Dz2u`BR*B5Bc 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z%d|W@ngDWh30%MSE^7opV$b6Ix;TBk4rx<6#s?Sf!^K^FlRgkF`fIb%qPjUdAgNaFzmnZdMM3R7+_9)Mnm)81Syo} zWiHSkZeTB@{>M@O_Q`+-%)>({DgVvzKVhjQm*0ItnD#$-@Bg~>|BE}hRr!BhKyg1| Zd+y;%xDepEa1QvncSm2NOzr8b{{xI -1.5) & (cand["func_score"] < 0.5)] +row = cand.sort_values("func_score").iloc[len(cand) // 2] # a median-ish one +subs = [m for m in row["subs"] if m] +y = float(row["func_score"]) + +print(f"condition = {EXAMPLE_CONDITION} (reference = {REFERENCE})") +print(f"variant = {row['aa_substitutions']!r}") +print(f"observed y = {y:.4f}") +print(f"beta0_{EXAMPLE_CONDITION} = {beta0_c:.4f} (from read phi_wt={PHI_WT_READ[EXAMPLE_CONDITION]})") +print(f"theta_scale = {THETA_SCALE} theta_bias(calibrated) = {THETA_BIAS_CAL:.4f}") +tot = beta0_c +for m in subs: + b = beta[idx[m]]; d = shift[EXAMPLE_CONDITION][idx[m]] + print(f" mut {m:10s} beta={b:+.4f} shift_{EXAMPLE_CONDITION}={d:+.4f} beta_d={b+d:+.4f}") + tot += b + d +phi = tot +phi_wt = beta0_c + float(x_wt_c @ beta_d[EXAMPLE_CONDITION]) + +# cross-check phi via the full reference-frame encoding (guards against a hidden bundle: +# for the reference condition this must equal the manual sum over the variant's own subs) +bmap = mdata.binarymaps[EXAMPLE_CONDITION] +bmap_subs = list(bmap.all_subs) +bd = beta_d[EXAMPLE_CONDITION] +bd_bmap = np.array([bd[idx[m]] for m in bmap_subs]) +bin_vec = np.asarray(bmap.sub_str_to_binary(row["aa_substitutions"])).ravel() +phi_enc = beta0_c + float(bin_vec @ bd_bmap) +n_enc_muts = int(bin_vec.sum()) +print(f"phi (manual sum over variant subs) = {phi:.4f}") +print(f"phi (full ref-frame encoding) = {phi_enc:.4f} " + f"encoding nonzero muts = {n_enc_muts} match={np.isclose(phi, phi_enc, atol=1e-6)}") +print(f"phi (variant latent) = {phi:.4f} sigma(phi) = {sigmoid(phi):.4f}") +print(f"phi_wt (condition WT latent)= {phi_wt:.4f} sigma(phi_wt)= {sigmoid(phi_wt):.4f}") + +pred_040 = THETA_SCALE * sigmoid(phi) + THETA_BIAS_CAL +pred_main = THETA_SCALE * (sigmoid(phi) - sigmoid(phi_wt)) +D_d = THETA_BIAS_CAL + THETA_SCALE * sigmoid(phi_wt) +print(f"\nD_d = theta_bias + theta_scale*sigma(phi_wt) = {D_d:+.6f}") +print(f"0.4.0 predicted score = theta_scale*sigma(phi) + theta_bias = {pred_040:.4f}") +print(f"main predicted score = alpha*(sigma(phi) - sigma(phi_wt)) = {pred_main:.4f}") +print(f"residual 0.4.0 = {pred_040 - y:+.4f} Huber = {huber(pred_040 - y):.6f}") +print(f"residual main = {pred_main - y:+.4f} Huber = {huber(pred_main - y):.6f}") + +# ------------------------------------------------------------------ +# Does the reference-frame encoding (used by the correlation code) include the +# homolog "bundle"? For each condition print the WT's ref-frame mutation count +# (= bundle size) and, for a sample variant, the encoding count vs its own subs. +print("\n==== bundle check: encoding used by the correlation code (Xv @ beta_d) ====") +for c in conditions: + Xc = mdata.arrays["X"][c] + Xs = scipy.sparse.csr_array((np.asarray(Xc.data), + (np.asarray(Xc.indices[:, 0]), np.asarray(Xc.indices[:, 1]))), shape=Xc.shape) + rownnz = np.asarray((Xs != 0).sum(axis=1)).ravel() # ref-frame mutations per row + bundle = int(rownnz[0]) # row 0 = homolog WT + var_nnz = rownnz[1:] # variant rows + print(f" {c:16s} WT row (bundle)={bundle:4d} | variant rows ref-frame muts: " + f"min={var_nnz.min()} median={int(np.median(var_nnz))} max={var_nnz.max()}") From 7baf6e5e05cb3aceef2425f7d3c46f455554d62e Mon Sep 17 00:00:00 2001 From: Hugh Haddox Date: Wed, 15 Jul 2026 07:28:28 -0700 Subject: [PATCH 2/3] Expand worked-example cell: per-pipeline latent + GE-function step Mirror the issue #281 wording into the notebook's worked-example cell: describe how each pipeline assembles the latent phenotype (Step 2) and clarify that Step 3 passes it through the sigmoid global-epistasis function. Co-Authored-By: Claude Opus 4.8 --- .../check_equivalence_from_image.ipynb | 47 +++++++++++++++---- 1 file changed, 39 insertions(+), 8 deletions(-) diff --git a/experiments/v04-equivalence/check_equivalence_from_image.ipynb b/experiments/v04-equivalence/check_equivalence_from_image.ipynb index 1525c76a..55d5e5a7 100644 --- a/experiments/v04-equivalence/check_equivalence_from_image.ipynb +++ b/experiments/v04-equivalence/check_equivalence_from_image.ipynb @@ -516,20 +516,51 @@ "## Worked example: one real reference-homolog variant, end-to-end\n", "\n", "A variant of the reference homolog **Omicron_BA1**, `T632N A846V` (replicate 2), observed\n", - "functional score **y = −0.375**. Reference variants have no homolog \"bundle\" (WT is the all-zero\n", - "vector) and zero shift ($\\Delta_\\text{BA1}=0\\Rightarrow\\beta_d=\\beta$), so $\\phi$ is just the\n", - "intercept plus the variant's own two mutations. Calibrated shape: $\\theta_\\text{scale}=7.4$,\n", - "$\\theta_\\text{bias}=-2.97$, and $\\beta_{0,\\text{BA1}}=\\phi_{\\mathrm{wt}}=-0.40$.\n", + "functional score **y = −0.375**. Reference variants have no homolog \"bundle\" (the wildtype is the\n", + "all-zero vector) and zero shift ($\\Delta_\\text{BA1}=0\\Rightarrow\\beta_d=\\beta$), so the arithmetic\n", + "is short. Calibrated shape: $\\theta_\\text{scale}=7.4$, $\\theta_\\text{bias}=-2.97$, and\n", + "$\\beta_{0,\\text{BA1}}=\\phi_{\\mathrm{wt}}=-0.40$.\n", + "\n", + "**Step 1 — per-condition effect vector $\\beta_d = \\beta + \\Delta_d$** (reference: $\\Delta=0$):\n", "\n", "| mutation | $\\beta$ | $\\Delta_\\text{BA1}$ | $\\beta_\\text{BA1}$ |\n", "|---|---|---|---|\n", "| T632N | −0.166 | 0 | −0.166 |\n", "| A846V | −0.267 | 0 | −0.267 |\n", "\n", - "- **Latent:** $\\phi = -0.40 + (-0.166-0.267) = -0.833$, $\\sigma(\\phi)=0.303$; WT $\\sigma(\\phi_\\mathrm{wt})=0.401$.\n", - "- **0.4.0:** $\\hat y = 7.4\\cdot0.303 - 2.97 = -0.727$.\n", - "- **main:** $\\hat y = 7.4\\,(0.303-0.401) = -0.727$ — **identical** ($D_\\text{BA1}=0$).\n", - "- **Huber** (y = −0.375): residual $-0.352 \\Rightarrow \\tfrac12(0.352)^2 = 0.062$ in **both** forms.\n", + "**Step 2 — latent phenotype.** Each pipeline assembles the latent phenotype $\\phi$ (the position on\n", + "the global-epistasis curve) from the mutations the variant carries, bookkept differently but\n", + "arriving at the *same* number:\n", + "\n", + "- **0.4.0** works from one effect vector $\\beta$ *shared across all homologs* plus this homolog's\n", + " shift $\\Delta_d$: $\\phi = \\beta_0 + \\alpha_d + \\sum(\\beta + \\Delta_d)$. For the reference the\n", + " shift is zero and $\\alpha_d$ folds away, so $\\phi = -0.40 + (-0.166 - 0.267)$.\n", + "- **main** works from this homolog's *own* absolute effect vector $\\beta_d$ and intercept\n", + " $\\beta_{0,d}$: $\\phi = \\beta_{0,d} + \\sum \\beta_d$. For the reference $\\beta_\\text{BA1}=\\beta$ and\n", + " $\\beta_{0,\\text{BA1}}=-0.40$, giving the same $\\phi = -0.40 + (-0.166 - 0.267)$.\n", + "\n", + "Either way $\\phi = -0.833$, so $\\sigma(\\phi) = 0.303$; the wildtype sits at $\\phi_\\mathrm{wt}=-0.40$,\n", + "$\\sigma(\\phi_\\mathrm{wt}) = 0.401$.\n", + "\n", + "**Step 3 — pass the latent phenotype through the global-epistasis function.** Both pipelines feed\n", + "$\\phi$ through the sigmoid global-epistasis function $\\sigma$ to get a predicted functional score,\n", + "differing only in how that output is scaled and referenced:\n", + "\n", + "- **0.4.0** applies its two-parameter sigmoid directly: $\\hat y = \\theta_\\text{scale}\\,\\sigma(\\phi)\n", + " + \\theta_\\text{bias}$ (raw curve output; wildtype subtracted only when reporting).\n", + "- **main** applies the parameter-free sigmoid, subtracts the wildtype's sigmoid output *inside* the\n", + " prediction, and scales by $\\alpha$: $\\hat y = \\alpha\\,(\\sigma(\\phi) - \\sigma(\\phi_\\mathrm{wt}))$.\n", + "\n", + "| framework | formula | value |\n", + "|---|---|---|\n", + "| 0.4.0 (raw sigmoid) | $7.4\\cdot0.303 - 2.97$ | **−0.727** |\n", + "| main (WT-subtracted) | $7.4\\,(0.303 - 0.401)$ | **−0.727** |\n", + "\n", + "Identical, because $\\theta_\\text{bias}$ is cancelled by main's $-\\alpha\\,\\sigma(\\phi_\\mathrm{wt})$\n", + "term ($D_\\text{BA1} = 0$).\n", + "\n", + "**Step 4 — Huber loss for this variant** ($\\delta = 1$): residual $= \\hat y - y = -0.727 - (-0.375)\n", + "= -0.352$, so Huber $= \\tfrac12(0.352)^2 = 0.062$ in **both** forms.\n", "\n", "*(For a non-reference homolog every variant's reference-frame encoding also carries that homolog's\n", "bundle of defining mutations; the bundle enters both $\\phi$ and $\\phi_\\mathrm{wt}$ and cancels in\n", From 0ccda13f7a9f853c7d01ddea90ba2b9abb9a4aeb Mon Sep 17 00:00:00 2001 From: Hugh Haddox Date: Wed, 15 Jul 2026 08:45:06 -0700 Subject: [PATCH 3/3] Add 0.4.0->main parameter converter + emit main-init CSVs convert_040_to_main_params.py maps a fitted multidms 0.4.0 model to the full parameter set that initializes a `main` jaxmodels.Model at the same point in parameter space, and writes three CSVs (main_init_params/) that specify it: beta per (condition, mutation), per-condition beta0/logtheta, and the global scalars/structural choices (alpha, reference, Sigmoid GE, ...). Runs on spike replicate 2 (image-inferred GE shape) and verifies the CSVs round-trip: a Model rebuilt from them matches an in-memory Model's per-condition functional_score_loss to machine precision, and reproduces the func_score_corr.png correlations. Mirrors the converter into the notebook as a final cell. Co-Authored-By: Claude Opus 4.8 --- .../check_equivalence_from_image.ipynb | 143 +- .../convert_040_to_main_params.py | 347 + .../main_init_params/main_params_beta.csv | 32611 ++++++++++++++++ .../main_init_params/main_params_global.csv | 8 + .../main_init_params/main_params_latent.csv | 4 + 5 files changed, 33082 insertions(+), 31 deletions(-) create mode 100644 experiments/v04-equivalence/convert_040_to_main_params.py create mode 100644 experiments/v04-equivalence/main_init_params/main_params_beta.csv create mode 100644 experiments/v04-equivalence/main_init_params/main_params_global.csv create mode 100644 experiments/v04-equivalence/main_init_params/main_params_latent.csv diff --git a/experiments/v04-equivalence/check_equivalence_from_image.ipynb b/experiments/v04-equivalence/check_equivalence_from_image.ipynb index 55d5e5a7..2c6f0564 100644 --- a/experiments/v04-equivalence/check_equivalence_from_image.ipynb +++ b/experiments/v04-equivalence/check_equivalence_from_image.ipynb @@ -62,10 +62,10 @@ "id": "60aaff55", "metadata": { "execution": { - "iopub.execute_input": "2026-07-15T04:14:19.082172Z", - "iopub.status.busy": "2026-07-15T04:14:19.081675Z", - "iopub.status.idle": "2026-07-15T04:14:24.837299Z", - "shell.execute_reply": "2026-07-15T04:14:24.835928Z" + "iopub.execute_input": "2026-07-15T15:36:19.133690Z", + "iopub.status.busy": "2026-07-15T15:36:19.133342Z", + "iopub.status.idle": "2026-07-15T15:36:32.420625Z", + "shell.execute_reply": "2026-07-15T15:36:32.418817Z" } }, "outputs": [], @@ -113,10 +113,10 @@ "id": "2db13341", "metadata": { "execution": { - "iopub.execute_input": "2026-07-15T04:14:24.840751Z", - "iopub.status.busy": "2026-07-15T04:14:24.839980Z", - "iopub.status.idle": "2026-07-15T04:21:52.869556Z", - "shell.execute_reply": "2026-07-15T04:21:52.858431Z" + "iopub.execute_input": "2026-07-15T15:36:32.424205Z", + "iopub.status.busy": "2026-07-15T15:36:32.423695Z", + "iopub.status.idle": "2026-07-15T15:44:06.390726Z", + "shell.execute_reply": "2026-07-15T15:44:06.389574Z" } }, "outputs": [ @@ -212,10 +212,10 @@ "id": "221e58f6", "metadata": { "execution": { - "iopub.execute_input": "2026-07-15T04:21:52.875654Z", - "iopub.status.busy": "2026-07-15T04:21:52.872280Z", - "iopub.status.idle": "2026-07-15T04:21:53.150116Z", - "shell.execute_reply": "2026-07-15T04:21:53.148424Z" + "iopub.execute_input": "2026-07-15T15:44:06.397711Z", + "iopub.status.busy": "2026-07-15T15:44:06.397393Z", + "iopub.status.idle": "2026-07-15T15:44:06.672694Z", + "shell.execute_reply": "2026-07-15T15:44:06.671102Z" } }, "outputs": [ @@ -416,10 +416,10 @@ "id": "97dbac28", "metadata": { "execution": { - "iopub.execute_input": "2026-07-15T04:21:53.156493Z", - "iopub.status.busy": "2026-07-15T04:21:53.156218Z", - "iopub.status.idle": "2026-07-15T04:21:53.298041Z", - "shell.execute_reply": "2026-07-15T04:21:53.297091Z" + "iopub.execute_input": "2026-07-15T15:44:06.681024Z", + "iopub.status.busy": "2026-07-15T15:44:06.676398Z", + "iopub.status.idle": "2026-07-15T15:44:06.762393Z", + "shell.execute_reply": "2026-07-15T15:44:06.760858Z" } }, "outputs": [ @@ -429,13 +429,7 @@ "text": [ "target (func_score_corr.png): Delta ~0.80, Omicron_BA1 ~0.86-0.90, Omicron_BA2 ~0.86-0.88\n", "\n", - " Delta r(0.4.0)=0.795 r(main)=0.795 (n=27190)\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ + " Delta r(0.4.0)=0.795 r(main)=0.795 (n=27190)\n", " Omicron_BA1 r(0.4.0)=0.891 r(main)=0.891 (n=57531)\n", " Omicron_BA2 r(0.4.0)=0.876 r(main)=0.876 (n=52280)\n" ] @@ -471,10 +465,10 @@ "id": "79e686ab", "metadata": { "execution": { - "iopub.execute_input": "2026-07-15T04:21:53.309099Z", - "iopub.status.busy": "2026-07-15T04:21:53.304275Z", - "iopub.status.idle": "2026-07-15T04:21:59.860859Z", - "shell.execute_reply": "2026-07-15T04:21:59.854598Z" + "iopub.execute_input": "2026-07-15T15:44:06.768590Z", + "iopub.status.busy": "2026-07-15T15:44:06.766491Z", + "iopub.status.idle": "2026-07-15T15:44:11.641686Z", + "shell.execute_reply": "2026-07-15T15:44:11.640847Z" } }, "outputs": [ @@ -482,9 +476,9 @@ "name": "stdout", "output_type": "stream", "text": [ - " Delta functional_score_loss=7863.3546 direct_mean=0.289200 fscl/n=0.289200\n", - " Omicron_BA1 functional_score_loss=16735.4643 direct_mean=0.290895 fscl/n=0.290895\n", - " Omicron_BA2 functional_score_loss=12380.6316 direct_mean=0.236814 fscl/n=0.236814\n" + " Delta functional_score_loss=0.2892 direct_mean=0.289200 fscl/n=0.000011\n", + " Omicron_BA1 functional_score_loss=0.2909 direct_mean=0.290895 fscl/n=0.000005\n", + " Omicron_BA2 functional_score_loss=0.2368 direct_mean=0.236814 fscl/n=0.000005\n" ] } ], @@ -568,6 +562,93 @@ "The code uses that full encoding — e.g. Delta variant rows carry ~32 reference-frame mutations,\n", "BA.2 ~16, BA.1 ~2.)*" ] + }, + { + "cell_type": "markdown", + "id": "e56ec9d7", + "metadata": {}, + "source": [ + "## Generating the `main`-model initialization parameters\n", + "\n", + "The same parameter map can be *materialized* as CSV files that fully specify a `main`\n", + "`jaxmodels.Model`, so the 0.4.0 fit can be re-initialized in the new form without a pkl. The\n", + "helper `convert_040_to_main_params.py` applies the map and writes three CSVs under\n", + "`main_init_params/`:\n", + "\n", + "- `main_params_beta.csv` — long `(condition, mutation, beta)` → `Model.φ[c].β`\n", + "- `main_params_latent.csv` — per condition `beta0`, `logtheta`, `is_reference` (plus\n", + " `phi_wt`, `D_d` diagnostics) → `Model.φ[c].β0`, `Model.logθ[c]`\n", + "- `main_params_global.csv` — `alpha`, `reference_condition`, `global_epistasis=Sigmoid`,\n", + " `output_activation=IdentityOutput`, `huber_delta`, calibrated `theta_bias` → `Model.α`,\n", + " `Model.reference_condition`, and the structural choices\n", + "\n", + "The cell below drives that converter from the objects already built in this notebook, then\n", + "rebuilds a `Model` *purely from the CSVs* and confirms its per-condition Huber loss matches the\n", + "in-memory model to machine precision — i.e. the CSVs initialize `main` at the intended\n", + "point in parameter space. (`logθ_d = 0` and the calibrated `theta_bias` are recorded for\n", + "completeness; neither enters `functional_score_loss`, whose WT-subtraction reproduces the\n", + "0.4.0 loss.)" + ] + }, + { + "cell_type": "code", + "execution_count": 6, + "id": "f52a003b", + "metadata": { + "execution": { + "iopub.execute_input": "2026-07-15T15:44:11.647698Z", + "iopub.status.busy": "2026-07-15T15:44:11.647456Z", + "iopub.status.idle": "2026-07-15T15:44:14.165544Z", + "shell.execute_reply": "2026-07-15T15:44:14.164351Z" + } + }, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "wrote:\n", + " main_init_params/main_params_beta.csv\n", + " main_init_params/main_params_latent.csv\n", + " main_init_params/main_params_global.csv\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\n", + "condition β0(csv) loss(csv) loss(mem) |gap|\n", + "Delta -0.4524 0.289200 0.289200 5.55e-17\n", + "Omicron_BA1 -0.4000 0.290895 0.290895 0.00e+00\n", + "Omicron_BA2 -0.5614 0.236814 0.236814 0.00e+00\n" + ] + } + ], + "source": [ + "# Drive the standalone converter (same directory) from this notebook's objects.\n", + "import sys\n", + "sys.path.insert(0, HERE)\n", + "import convert_040_to_main_params as conv\n", + "\n", + "x_wt_all = {c: cond_arrays(c)[1] for c in conditions} # reference-frame WT bundle per condition\n", + "params = conv.convert_040_to_main(\n", + " conditions, beta_d, x_wt_all, PHI_WT_READ,\n", + " theta_scale=THETA_SCALE, theta_bias_raw=THETA_BIAS_RAW, reference=REFERENCE,\n", + ")\n", + "paths = conv.write_csvs(params, muts, conditions)\n", + "print(\"wrote:\")\n", + "for p in paths:\n", + " print(\" \", os.path.relpath(p, HERE))\n", + "\n", + "# Rebuild a jaxmodels.Model purely from the CSVs and compare to the in-memory model (cell above).\n", + "model_csv, _ = conv.build_model_from_csvs(mdata)\n", + "loss_csv = jm.functional_score_loss(model_csv, data_sets, δ=DELTA)\n", + "print(f\"\\n{'condition':16s} {'β0(csv)':>10s} {'loss(csv)':>12s} {'loss(mem)':>12s} {'|gap|':>10s}\")\n", + "for c in conditions:\n", + " lc, lm = float(loss_csv[c]), float(loss[c])\n", + " print(f\"{c:16s} {float(model_csv.φ[c].β0):+10.4f} {lc:12.6f} {lm:12.6f} {abs(lc - lm):10.2e}\")" + ] } ], "metadata": { @@ -586,7 +667,7 @@ "name": "python", "nbconvert_exporter": "python", "pygments_lexer": "ipython3", - "version": "3.14.3" + "version": "3.11.15" } }, "nbformat": 4, diff --git a/experiments/v04-equivalence/convert_040_to_main_params.py b/experiments/v04-equivalence/convert_040_to_main_params.py new file mode 100644 index 00000000..89a1d513 --- /dev/null +++ b/experiments/v04-equivalence/convert_040_to_main_params.py @@ -0,0 +1,347 @@ +"""Convert fitted multidms 0.4.0 parameters into the parameter set that +initializes a ``main`` (PR #164) ``jaxmodels.Model`` at the SAME point in +parameter space, and write that parameter set to CSV files. + +Forward models +-------------- +0.4.0 (per condition ``d``, sigmoid GE, gamma = 0):: + + phi_d(v) = beta_naught + alpha_d + X_v . (beta + shift_d) + yhat = theta_scale * sigmoid(phi) + theta_bias # raw; WT not subtracted in loss + +main (per condition ``d``):: + + phi_d(v) = beta0_d + X_v . beta_d + yhat = alpha * (sigmoid(phi) - sigmoid(phi_wt_d)) # WT subtracted structurally + +Parameter map (0.4.0 -> main) +----------------------------- + beta_d = beta + shift_d # per-condition absolute effect vector (ref: shift=0) + beta0_d = beta_naught + alpha_d # fold the additive latent offset into the intercept + alpha = theta_scale # 0.4.0 sigmoid *range* becomes main's output scale + logtheta_d = 0 # overdispersion; unused by functional_score_loss + +``theta_bias`` has no home in main. The two per-condition Huber losses differ by + D_d = theta_bias + theta_scale * sigmoid(phi_wt_d), +which vanishes -- making the initialization an *exact* re-expression of the fit -- +when the 0.4.0 fit places each condition's wildtype at predicted score 0. + +This script: + 1. loads the committed spike-analysis CSVs for one replicate (beta, shifts, + functional scores) and the GE-shape params read from ``ge_fits.png``; + 2. converts them to the main parameter set; + 3. writes three CSVs that fully specify a ``jaxmodels.Model``; + 4. reads the CSVs back, rebuilds the ``jaxmodels.Model``, and verifies it lands + exactly where intended (loss / predictions match a model built in-memory). +""" + +import os + +import numpy as np +import pandas as pd +import scipy.sparse + +import multidms +import multidms.jaxmodels as jm +import jax.numpy as jnp + +HERE = os.path.dirname(os.path.abspath(__file__)) +DATA = os.path.join(HERE, "data") +OUTDIR = os.path.join(HERE, "main_init_params") + +# -------------------- 0.4.0 fit identifiers (spike, one replicate) -------------------- +REFERENCE = "Omicron_BA1" +CHOSEN_LASSO = 4e-5 +REPLICATE = "rep-2" # committed replicate label in mutations_df.csv +REPLICATE_NUM = 2 # matching value in training_functional_scores.csv + +# -------------------- GE-shape params read approximately from ge_fits.png ------------- +THETA_SCALE = 7.4 # sigmoid range (midpoint read; upper asymptote off-screen) +THETA_BIAS_RAW = -3.4 # lower asymptote as eyeballed +PHI_WT_READ = {"Delta": -0.4, "Omicron_BA1": -0.4, "Omicron_BA2": -0.4} # WT lines, rep-2 panel +DELTA = 1.0 # Huber delta, matches 0.4.0 and main defaults + + +def sigmoid(z): + return 1.0 / (1.0 + np.exp(-z)) + + +# ====================================================================================== +# 1. Load the 0.4.0 parameters for one spike replicate +# ====================================================================================== +def load_spike_040_params(): + """Return (mdata, conditions, muts, beta_d, x_wt, phi_wt) for the replicate. + + ``beta_d[c]`` = beta + shift_c is the per-condition absolute effect vector in + the mutation order of ``mdata`` (the order ``jaxmodels`` expects for ``Latent.β``). + ``x_wt[c]`` is the reference-frame encoding of condition ``c``'s wildtype + (the homolog "bundle"), and ``phi_wt[c]`` is that wildtype's latent read off + ``ge_fits.png``. + """ + import urllib.request + + os.makedirs(DATA, exist_ok=True) + base = ( + "https://raw.githubusercontent.com/matsengrp/SARS-CoV-2_spike_multidms/" + "6c98b7b607d7387b508cdaa192d659ee9fca7367/results/spike_analysis" + ) + for f in ["mutations_df.csv", "training_functional_scores.csv"]: + p = os.path.join(DATA, f) + if not os.path.exists(p): + print("downloading", f) + urllib.request.urlretrieve(f"{base}/{f}", p) + + fs = pd.read_csv(os.path.join(DATA, "training_functional_scores.csv")) + fs = fs[fs["replicate"] == REPLICATE_NUM].copy() + fs["aa_substitutions"] = fs["aa_substitutions"].fillna("") + # Collapse identical variants by mean, matching the fit's + # collapse_identical_variants="mean". + variants = fs.groupby( + ["condition", "aa_substitutions"], as_index=False + )["func_score"].mean() + + mdata = multidms.Data( + variants, + reference=REFERENCE, + alphabet=multidms.AAS_WITHSTOP_WITHGAP, + assert_site_integrity=False, + ) + muts = list(mdata.mutations) + idx = {m: i for i, m in enumerate(muts)} + conditions = list(mdata.conditions) + + md = pd.read_csv(os.path.join(DATA, "mutations_df.csv")) + md = md[ + (md["dataset_name"] == REPLICATE) + & np.isclose(md["scale_coeff_lasso_shift"].astype(float), CHOSEN_LASSO) + ].set_index("mutation") + + beta = np.zeros(len(muts)) + shift = {c: np.zeros(len(muts)) for c in conditions} + for m in muts: + if m in md.index: + beta[idx[m]] = md.at[m, "beta"] + shift["Delta"][idx[m]] = md.at[m, "shift_Delta"] + shift["Omicron_BA2"][idx[m]] = md.at[m, "shift_Omicron_BA2"] + beta_d = {c: beta + shift[c] for c in conditions} # ref shift == 0 + + # reference-frame WT encoding (row 0 of each condition's X) = homolog bundle + x_wt = {} + for c in conditions: + X = mdata.arrays["X"][c] + Xs = scipy.sparse.csr_array( + ( + np.asarray(X.data), + (np.asarray(X.indices[:, 0]), np.asarray(X.indices[:, 1])), + ), + shape=X.shape, + ) + x_wt[c] = np.asarray(Xs[[0], :].todense()).ravel() + + phi_wt = dict(PHI_WT_READ) + return mdata, conditions, muts, beta_d, x_wt, phi_wt + + +# ====================================================================================== +# 2. Convert 0.4.0 -> main parameter set +# ====================================================================================== +def convert_040_to_main(conditions, beta_d, x_wt, phi_wt, theta_scale, + theta_bias_raw, reference): + """Map fitted 0.4.0 parameters to the ``main`` parameter set. + + Args: + conditions: ordered list of condition names. + beta_d: dict condition -> absolute effect vector (beta + shift_d). + x_wt: dict condition -> reference-frame WT encoding. + phi_wt: dict condition -> wildtype latent (beta_naught + alpha_d + x_wt.beta_d). + theta_scale: 0.4.0 sigmoid range. + theta_bias_raw: 0.4.0 sigmoid lower asymptote (as read). + reference: reference condition name. + + Returns: + dict with keys ``beta0`` (per condition), ``beta`` (per condition vectors), + ``alpha`` (scalar), ``logtheta`` (per condition), ``reference``, + and diagnostics ``phi_wt``, ``D_d_raw`` (loss offset under the raw bias), + ``theta_bias_calibrated`` (the bias that makes D_d == 0). + """ + # main's per-condition intercept folds beta_naught + alpha_d together; we do not + # observe them separately, but phi_wt_d = beta0_d + x_wt_d . beta_d pins beta0_d. + beta0 = {c: float(phi_wt[c] - x_wt[c] @ beta_d[c]) for c in conditions} + alpha = float(theta_scale) + logtheta = {c: 0.0 for c in conditions} + + # calibrated bias that enforces exact equivalence (D_d == 0) at the reference WT + theta_bias_cal = -theta_scale * sigmoid(phi_wt[reference]) + D_d_raw = {c: theta_bias_raw + theta_scale * sigmoid(phi_wt[c]) for c in conditions} + + return { + "beta0": beta0, + "beta": {c: np.asarray(beta_d[c]) for c in conditions}, + "alpha": alpha, + "logtheta": logtheta, + "reference": reference, + "phi_wt": dict(phi_wt), + "D_d_raw": D_d_raw, + "theta_bias_calibrated": float(theta_bias_cal), + } + + +# ====================================================================================== +# 3. Write the main parameter set to CSVs +# ====================================================================================== +def write_csvs(params, muts, conditions, outdir=OUTDIR): + """Write three CSVs that fully specify the main jaxmodels.Model. + + - ``main_params_beta.csv`` : long table (condition, mutation, beta) = phi[c].beta + - ``main_params_latent.csv`` : per condition (beta0, logtheta, is_reference, phi_wt, D_d_raw) + - ``main_params_global.csv`` : key/value scalars & structural choices (alpha, reference, GE, ...) + """ + os.makedirs(outdir, exist_ok=True) + + beta_rows = [] + for c in conditions: + b = params["beta"][c] + for m, v in zip(muts, b): + beta_rows.append({"condition": c, "mutation": m, "beta": float(v)}) + beta_df = pd.DataFrame(beta_rows) + beta_path = os.path.join(outdir, "main_params_beta.csv") + beta_df.to_csv(beta_path, index=False) + + latent_df = pd.DataFrame( + [ + { + "condition": c, + "beta0": params["beta0"][c], + "logtheta": params["logtheta"][c], + "is_reference": c == params["reference"], + "phi_wt": params["phi_wt"][c], + "D_d_raw_bias": params["D_d_raw"][c], + } + for c in conditions + ] + ) + latent_path = os.path.join(outdir, "main_params_latent.csv") + latent_df.to_csv(latent_path, index=False) + + global_df = pd.DataFrame( + [ + {"parameter": "alpha", "value": params["alpha"]}, + {"parameter": "reference_condition", "value": params["reference"]}, + {"parameter": "global_epistasis", "value": "Sigmoid"}, + {"parameter": "output_activation", "value": "IdentityOutput"}, + {"parameter": "huber_delta", "value": DELTA}, + {"parameter": "theta_scale_source", "value": THETA_SCALE}, + {"parameter": "theta_bias_calibrated", "value": params["theta_bias_calibrated"]}, + ] + ) + global_path = os.path.join(outdir, "main_params_global.csv") + global_df.to_csv(global_path, index=False) + + return beta_path, latent_path, global_path + + +# ====================================================================================== +# 4. Rebuild the model from the CSVs and verify it lands where intended +# ====================================================================================== +def build_model_from_csvs(mdata, outdir=OUTDIR): + """Reconstruct a jaxmodels.Model purely from the written CSVs.""" + muts = list(mdata.mutations) + idx = {m: i for i, m in enumerate(muts)} + + beta_df = pd.read_csv(os.path.join(outdir, "main_params_beta.csv")) + latent_df = pd.read_csv(os.path.join(outdir, "main_params_latent.csv")) + global_df = pd.read_csv(os.path.join(outdir, "main_params_global.csv")).set_index( + "parameter" + )["value"] + + alpha = float(global_df["alpha"]) + reference = str(global_df["reference_condition"]) + conditions = list(latent_df["condition"]) + + φ = {} + logθ = {} + for _, r in latent_df.iterrows(): + c = r["condition"] + b = np.zeros(len(muts)) + sub = beta_df[beta_df["condition"] == c] + for _, br in sub.iterrows(): + b[idx[br["mutation"]]] = br["beta"] # align to mdata mutation order + φ[c] = jm.Latent(β0=jnp.array(float(r["beta0"])), β=jnp.asarray(b)) + logθ[c] = jnp.array(float(r["logtheta"])) + + model = jm.Model( + φ=φ, + α=jnp.array(alpha), + logθ=logθ, + reference_condition=reference, + global_epistasis=jm.Sigmoid(), + ) + return model, conditions + + +def main(): + print(f"Loading 0.4.0 spike parameters (replicate {REPLICATE!r}, lasso {CHOSEN_LASSO}) ...") + mdata, conditions, muts, beta_d, x_wt, phi_wt = load_spike_040_params() + print(f" conditions={conditions} reference={mdata.reference} n_mutations={len(muts)}") + + params = convert_040_to_main( + conditions, beta_d, x_wt, phi_wt, + theta_scale=THETA_SCALE, theta_bias_raw=THETA_BIAS_RAW, reference=REFERENCE, + ) + + print("\nmain parameter set:") + print(f" alpha (= theta_scale) = {params['alpha']}") + print(f" theta_bias (calibrated, D=0) = {params['theta_bias_calibrated']:+.4f}") + for c in conditions: + print( + f" {c:16s} beta0={params['beta0'][c]:+.4f} logtheta={params['logtheta'][c]:.1f} " + f"phi_wt={params['phi_wt'][c]:+.2f} D_d(raw bias={THETA_BIAS_RAW})={params['D_d_raw'][c]:+.4f}" + ) + + beta_path, latent_path, global_path = write_csvs(params, muts, conditions) + print("\nwrote:") + for p in (beta_path, latent_path, global_path): + print(f" {p}") + + # ---- verify: CSV round-trip builds a model identical to the in-memory one ---- + print("\nVerifying the CSVs initialize the model at the intended point ...") + model_csv, _ = build_model_from_csvs(mdata) + model_mem = jm.Model( + φ={c: jm.Latent(β0=jnp.array(float(params["beta0"][c])), + β=jnp.asarray(params["beta"][c])) for c in conditions}, + α=jnp.array(params["alpha"]), + logθ={c: jnp.array(float(params["logtheta"][c])) for c in conditions}, + reference_condition=REFERENCE, + global_epistasis=jm.Sigmoid(), + ) + data_sets = {c: jm.Data.from_multidms(mdata, c) for c in conditions} + + loss_csv = jm.functional_score_loss(model_csv, data_sets, δ=DELTA) + loss_mem = jm.functional_score_loss(model_mem, data_sets, δ=DELTA) + pred_csv = model_csv.predict_score(data_sets) + + print(f"{'condition':16s} {'β0(csv)':>10s} {'loss(csv)':>12s} {'loss(mem)':>12s} {'|gap|':>10s}") + all_ok = True + for c in conditions: + b0 = float(model_csv.φ[c].β0) + lc, lm = float(loss_csv[c]), float(loss_mem[c]) + gap = abs(lc - lm) + all_ok &= gap < 1e-9 and np.allclose( + np.asarray(model_csv.φ[c].β), np.asarray(params["beta"][c]) + ) + print(f"{c:16s} {b0:+10.4f} {lc:12.6f} {lm:12.6f} {gap:10.2e}") + + # sanity: predicted vs observed correlation (validates the parameter point) + print("\nobserved vs predicted Pearson r (should match func_score_corr.png ~0.8-0.9):") + for c in conditions: + y = np.asarray(data_sets[c].functional_scores) + yhat = np.asarray(pred_csv[c]) + m = np.isfinite(y) & np.isfinite(yhat) + r = float(np.corrcoef(yhat[m], y[m])[0, 1]) + print(f" {c:16s} r={r:.3f} (n={int(m.sum())})") + + print(f"\nCSV round-trip {'OK -- model initialized at the intended point.' if all_ok else 'MISMATCH!'}") + + +if __name__ == "__main__": + main() diff --git a/experiments/v04-equivalence/main_init_params/main_params_beta.csv b/experiments/v04-equivalence/main_init_params/main_params_beta.csv new file mode 100644 index 00000000..4ab96c52 --- /dev/null +++ b/experiments/v04-equivalence/main_init_params/main_params_beta.csv @@ -0,0 +1,32611 @@ +condition,mutation,beta +Delta,M1F,-0.35060194 +Delta,M1I,-4.2567263 +Delta,M1K,-1.6848251 +Delta,M1L,-2.035864 +Delta,M1N,-2.3286767 +Delta,M1R,0.0 +Delta,M1T,-2.3111167 +Delta,M1V,-1.491711 +Delta,M1-,0.9254555 +Delta,F2C,0.0 +Delta,F2I,0.06531361000000002 +Delta,F2L,0.20711458 +Delta,F2M,0.0 +Delta,F2S,-0.074343 +Delta,F2V,-0.183738023 +Delta,F2Y,-0.046658225 +Delta,F2-,0.0 +Delta,V3A,-0.047157384 +Delta,V3C,0.10773496 +Delta,V3D,-0.54910094 +Delta,V3F,-0.23171371549999997 +Delta,V3G,0.06122613 +Delta,V3I,-0.20875892 +Delta,V3L,0.24731271 +Delta,V3M,-0.13424419 +Delta,V3-,-0.172117 +Delta,F4C,-0.22370182 +Delta,F4I,0.12397373 +Delta,F4L,0.189489135 +Delta,F4S,-0.23497525999999996 +Delta,F4V,-0.610991 +Delta,F4Y,-0.006298211 +Delta,F4-,-0.22261377 +Delta,L5A,0.07191252000000001 +Delta,L5C,0.15038739699999998 +Delta,L5D,-2.2450757 +Delta,L5E,-1.4978721 +Delta,L5F,0.32198404999999997 +Delta,L5G,-0.046398539 +Delta,L5H,0.081274245 +Delta,L5I,0.06447876000000002 +Delta,L5K,-2.4693608 +Delta,L5M,-0.193388593 +Delta,L5N,-0.037990443 +Delta,L5P,-1.47878172 +Delta,L5R,-0.81036603 +Delta,L5S,-0.34533284 +Delta,L5T,0.21402501000000002 +Delta,L5V,0.03229365499999999 +Delta,L5W,-0.17281243000000002 +Delta,L5Y,0.36391623 +Delta,L5*,0.0 +Delta,L5-,-0.18306835 +Delta,V6A,0.14474162 +Delta,V6C,0.1939297 +Delta,V6E,-1.7229222 +Delta,V6F,0.20650887 +Delta,V6G,-0.57367945 +Delta,V6I,0.213093034 +Delta,V6L,0.08903338 +Delta,V6M,0.16487735 +Delta,V6-,0.43157322000000004 +Delta,L7F,-0.30878174 +Delta,L7I,-0.249845855 +Delta,L7M,-0.023613254 +Delta,L7P,-3.585483 +Delta,L7Q,-2.5123398 +Delta,L7R,0.0 +Delta,L7S,-2.6053922 +Delta,L7V,-0.038613238532174 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b/experiments/v04-equivalence/main_init_params/main_params_global.csv new file mode 100644 index 00000000..9c0d716a --- /dev/null +++ b/experiments/v04-equivalence/main_init_params/main_params_global.csv @@ -0,0 +1,8 @@ +parameter,value +alpha,7.4 +reference_condition,Omicron_BA1 +global_epistasis,Sigmoid +output_activation,IdentityOutput +huber_delta,1.0 +theta_scale_source,7.4 +theta_bias_calibrated,-2.969711315167855 diff --git a/experiments/v04-equivalence/main_init_params/main_params_latent.csv b/experiments/v04-equivalence/main_init_params/main_params_latent.csv new file mode 100644 index 00000000..61121842 --- /dev/null +++ b/experiments/v04-equivalence/main_init_params/main_params_latent.csv @@ -0,0 +1,4 @@ +condition,beta0,logtheta,is_reference,phi_wt,D_d_raw_bias +Delta,-0.4524477707464004,0.0,False,-0.4,-0.4302886848321448 +Omicron_BA1,-0.4,0.0,True,-0.4,-0.4302886848321448 +Omicron_BA2,-0.5613947207311599,0.0,False,-0.4,-0.4302886848321448