Merge pull request #22 from JacksonBurns/lucas_dev

Lucas dev
JacksonBurns · Nov 22, 2024 · a74eb4c · a74eb4c
2 parents caa949f + 54f9c6c
commit a74eb4c
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Showing 19 changed files with 49,377 additions and 25,824 deletions.
diff --git a/paper/figures/aleatoric_limit.svg b/paper/figures/aleatoric_limit.svg
diff --git a/paper/figures/appendixB.png b/paper/figures/appendixB.png
diff --git a/paper/figures/appendix_B.ipynb b/paper/figures/appendix_B.ipynb
diff --git a/paper/figures/challenging.ipynb b/paper/figures/challenging.ipynb
diff --git a/paper/figures/error_analysis.ipynb b/paper/figures/error_analysis.ipynb
@@ -2,7 +2,7 @@
  "cells": [
   {
    "cell_type": "code",
-   "execution_count": 41,
+   "execution_count": 1,
    "metadata": {},
    "outputs": [],
    "source": [
@@ -89,7 +89,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 4,
+   "execution_count": 3,
    "metadata": {},
    "outputs": [],
    "source": [
@@ -103,7 +103,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 5,
+   "execution_count": 4,
    "metadata": {},
    "outputs": [
     {
@@ -152,7 +152,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 6,
+   "execution_count": 5,
    "metadata": {},
    "outputs": [],
    "source": [
@@ -170,7 +170,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 7,
+   "execution_count": 6,
    "metadata": {},
    "outputs": [
     {
@@ -179,7 +179,7 @@
        "<AxesSubplot: xlabel='True $logS$', ylabel='$\\\\hat{logS}$'>"
       ]
      },
-     "execution_count": 7,
+     "execution_count": 6,
      "metadata": {},
      "output_type": "execute_result"
     },
@@ -222,7 +222,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 9,
+   "execution_count": 7,
    "metadata": {},
    "outputs": [],
    "source": [
@@ -236,7 +236,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 10,
+   "execution_count": 8,
    "metadata": {},
    "outputs": [
     {
@@ -285,7 +285,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 12,
+   "execution_count": 9,
    "metadata": {},
    "outputs": [],
    "source": [
@@ -295,7 +295,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 13,
+   "execution_count": 10,
    "metadata": {},
    "outputs": [
     {
@@ -304,7 +304,7 @@
        "<AxesSubplot: xlabel='True $logS$', ylabel='$\\\\hat{logS}$'>"
       ]
      },
-     "execution_count": 13,
+     "execution_count": 10,
      "metadata": {},
      "output_type": "execute_result"
     },
@@ -347,7 +347,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 17,
+   "execution_count": 11,
    "metadata": {},
    "outputs": [],
    "source": [
@@ -357,7 +357,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 18,
+   "execution_count": 12,
    "metadata": {},
    "outputs": [],
    "source": [
@@ -371,7 +371,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 19,
+   "execution_count": 13,
    "metadata": {},
    "outputs": [],
    "source": [
@@ -400,7 +400,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 20,
+   "execution_count": 14,
    "metadata": {},
    "outputs": [
     {
@@ -420,7 +420,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 21,
+   "execution_count": 15,
    "metadata": {},
    "outputs": [
     {
@@ -440,7 +440,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 22,
+   "execution_count": 16,
    "metadata": {},
    "outputs": [
     {
@@ -460,7 +460,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 23,
+   "execution_count": 17,
    "metadata": {},
    "outputs": [
     {
@@ -480,7 +480,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 24,
+   "execution_count": 18,
    "metadata": {},
    "outputs": [
     {
@@ -500,7 +500,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 25,
+   "execution_count": 19,
    "metadata": {},
    "outputs": [
     {
@@ -520,7 +520,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 26,
+   "execution_count": 20,
    "metadata": {},
    "outputs": [
     {
@@ -540,7 +540,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 27,
+   "execution_count": 21,
    "metadata": {},
    "outputs": [
     {
@@ -560,7 +560,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 28,
+   "execution_count": 22,
    "metadata": {},
    "outputs": [
     {
@@ -580,7 +580,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 29,
+   "execution_count": 23,
    "metadata": {},
    "outputs": [
     {
@@ -600,7 +600,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 30,
+   "execution_count": 24,
    "metadata": {},
    "outputs": [
     {
@@ -628,7 +628,19 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 42,
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "from scipy.stats import pearsonr\n",
+    "\n",
+    "r = pearsonr(merged_fastprop['logS_pred'], merged_chemprop['logS_pred'])\n",
+    "print(r[0])"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 25,
    "metadata": {},
    "outputs": [
     {
@@ -646,6 +658,26 @@
     "print(r[0])"
    ]
   },
+  {
+   "cell_type": "code",
+   "execution_count": 27,
+   "metadata": {},
+   "outputs": [
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "0.6379489294363208\n"
+     ]
+    }
+   ],
+   "source": [
+    "from scipy.stats import pearsonr\n",
+    "\n",
+    "r = pearsonr(merged_chemprop['logS_pred'], merged_chemprop['logS_true'])\n",
+    "print(r[0])"
+   ]
+  },
   {
    "cell_type": "code",
    "execution_count": 39,

diff --git a/paper/figures/figure1_old.png b/paper/figures/figure1_old.png
diff --git a/paper/figures/figure2.png b/paper/figures/figure2.png
diff --git a/paper/figures/figure3.png b/paper/figures/figure3.png
diff --git a/paper/figures/figure4.png b/paper/figures/figure4.png
diff --git a/paper/figures/figure_1.ipynb b/paper/figures/figure_1.ipynb