{"metadata":{"kernelspec":{"language":"python","display_name":"Python 3","name":"python3"},"language_info":{"name":"python","version":"3.11.11","mimetype":"text/x-python","codemirror_mode":{"name":"ipython","version":3},"pygments_lexer":"ipython3","nbconvert_exporter":"python","file_extension":".py"},"kaggle":{"accelerator":"none","dataSources":[{"sourceId":87793,"databundleVersionId":12024591,"sourceType":"competition"}],"dockerImageVersionId":31012,"isInternetEnabled":true,"language":"python","sourceType":"notebook","isGpuEnabled":false}},"nbformat_minor":4,"nbformat":4,"cells":[{"cell_type":"code","source":"# This Python 3 environment comes with many helpful analytics libraries installed\n# It is defined by the kaggle/python Docker image: https://github.com/kaggle/docker-python\n# For example, here's several helpful packages to load\n\nimport numpy as np # linear algebra\nimport pandas as pd # data processing, CSV file I/O (e.g. pd.read_csv)\n\n# Input data files are available in the read-only \"../input/\" directory\n# For example, running this (by clicking run or pressing Shift+Enter) will list all files under the input directory\n\nimport os\nfor dirname, _, filenames in os.walk('/kaggle/input'):\n    for filename in filenames:\n        print(os.path.join(dirname, filename))\n\n# You can write up to 20GB to the current directory (/kaggle/working/) that gets preserved as output when you create a version using \"Save & Run All\" \n# You can also write temporary files to /kaggle/temp/, but they won't be saved outside of the current 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**load the dataset**","metadata":{}},{"cell_type":"code","source":"import pandas as pd\nimport torch\n\ntrain_seq=pd.read_csv(\"/kaggle/input/stanford-rna-3d-folding/train_sequences.v2.csv\")\ntrain_labels=pd.read_csv(\"/kaggle/input/stanford-rna-3d-folding/train_labels.v2.csv\")\ntrain_seq.head(5)\n\n","metadata":{"trusted":true,"execution":{"iopub.status.busy":"2025-04-28T16:21:16.162563Z","iopub.execute_input":"2025-04-28T16:21:16.163216Z","iopub.status.idle":"2025-04-28T16:21:21.696905Z","shell.execute_reply.started":"2025-04-28T16:21:16.163173Z","shell.execute_reply":"2025-04-28T16:21:21.695794Z"}},"outputs":[{"execution_count":74,"output_type":"execute_result","data":{"text/plain":"  target_id                                           sequence  \\\n0    7TAX_M  CUAAGAAAUUCACGGCGGGCUUGAUGUCCGCGUCUACCUGAUUCAC...   \n1   4WF1_CA  AAUUGAAGAGUUUGAUCAUGGCUCAGAUUGAACGCUGGCGGCAGGC...   \n2    8PVA_b  UGCCUGGCGGCCGUAGCGCGGUGGUCCCACCUGACCCCAUGCCGAA...   \n3   8OVE_BB  CAACUGCAGACCGUACUCAUCACCGCAUCAGGUCCCCAAGCAUCGA...   \n4    8JDL_w  UACCUGGUUGAUCCUGCCAGUAGCAUUGCUUGCCAAAGAUUAAGCC...   \n\n  temporal_cutoff                                        description  \\\n0      2022-09-21  Cryo-EM structure of the Csy-AcrIF24-promoter ...   \n1      2014-11-05  Crystal structure of the E. coli ribosome boun...   \n2      2023-11-29  Structure of bacterial ribosome determined by ...   \n3      2023-11-29  CRYO-EM STRUCTURE OF TRYPANOSOMA BRUCEI PROCYC...   \n4      2023-12-06  Structure of the Human cytoplasmic Ribosome wi...   \n\n                                       all_sequences  \n0  >7TAX_1|Chain A|CRISPR-associated protein Csy1...  \n1  >4WF1_1|Chains A[auth AA], BB[auth CA]|16S rRN...  \n2  >8PVA_1|Chain A|16S rRNA|Escherichia coli (562...  \n3  >8OVE_1|Chain A[auth AA]|SSU rRNA|Trypanosoma ...  \n4  >8JDL_1|Chain A|mRNA|Homo sapiens (9606)\\nUUAU...  ","text/html":"<div>\n<style scoped>\n    .dataframe tbody tr th:only-of-type {\n        vertical-align: middle;\n    }\n\n    .dataframe tbody tr th {\n        vertical-align: top;\n    }\n\n    .dataframe thead th {\n        text-align: right;\n    }\n</style>\n<table border=\"1\" class=\"dataframe\">\n  <thead>\n    <tr style=\"text-align: right;\">\n      <th></th>\n      <th>target_id</th>\n      <th>sequence</th>\n      <th>temporal_cutoff</th>\n      <th>description</th>\n      <th>all_sequences</th>\n    </tr>\n  </thead>\n  <tbody>\n    <tr>\n      <th>0</th>\n      <td>7TAX_M</td>\n      <td>CUAAGAAAUUCACGGCGGGCUUGAUGUCCGCGUCUACCUGAUUCAC...</td>\n      <td>2022-09-21</td>\n      <td>Cryo-EM structure of the Csy-AcrIF24-promoter ...</td>\n      <td>&gt;7TAX_1|Chain A|CRISPR-associated protein Csy1...</td>\n    </tr>\n    <tr>\n      <th>1</th>\n      <td>4WF1_CA</td>\n      <td>AAUUGAAGAGUUUGAUCAUGGCUCAGAUUGAACGCUGGCGGCAGGC...</td>\n      <td>2014-11-05</td>\n      <td>Crystal structure of the E. coli ribosome boun...</td>\n      <td>&gt;4WF1_1|Chains A[auth AA], BB[auth CA]|16S rRN...</td>\n    </tr>\n    <tr>\n      <th>2</th>\n      <td>8PVA_b</td>\n      <td>UGCCUGGCGGCCGUAGCGCGGUGGUCCCACCUGACCCCAUGCCGAA...</td>\n      <td>2023-11-29</td>\n      <td>Structure of bacterial ribosome determined by ...</td>\n      <td>&gt;8PVA_1|Chain A|16S rRNA|Escherichia coli (562...</td>\n    </tr>\n    <tr>\n      <th>3</th>\n      <td>8OVE_BB</td>\n      <td>CAACUGCAGACCGUACUCAUCACCGCAUCAGGUCCCCAAGCAUCGA...</td>\n      <td>2023-11-29</td>\n      <td>CRYO-EM STRUCTURE OF TRYPANOSOMA BRUCEI PROCYC...</td>\n      <td>&gt;8OVE_1|Chain A[auth AA]|SSU rRNA|Trypanosoma ...</td>\n    </tr>\n    <tr>\n      <th>4</th>\n      <td>8JDL_w</td>\n      <td>UACCUGGUUGAUCCUGCCAGUAGCAUUGCUUGCCAAAGAUUAAGCC...</td>\n      <td>2023-12-06</td>\n      <td>Structure of the Human cytoplasmic Ribosome wi...</td>\n      <td>&gt;8JDL_1|Chain A|mRNA|Homo sapiens (9606)\\nUUAU...</td>\n    </tr>\n  </tbody>\n</table>\n</div>"},"metadata":{}}],"execution_count":74},{"cell_type":"code","source":"train_labels.head(5)","metadata":{"trusted":true,"execution":{"iopub.status.busy":"2025-04-28T16:21:21.697842Z","iopub.execute_input":"2025-04-28T16:21:21.698175Z","iopub.status.idle":"2025-04-28T16:21:21.710606Z","shell.execute_reply.started":"2025-04-28T16:21:21.69815Z","shell.execute_reply":"2025-04-28T16:21:21.709818Z"}},"outputs":[{"execution_count":75,"output_type":"execute_result","data":{"text/plain":"         ID resname  resid         x_1         y_1         z_1\n0  7TAX_M_1       C      1  187.126007  148.246002  210.417999\n1  7TAX_M_2       U      2  185.255997  152.968002  204.617996\n2  7TAX_M_3       A      3  189.360992  161.802002  205.214996\n3  7TAX_M_4       A      4  186.000000  156.595993  209.951996\n4  7TAX_M_5       G      5  181.947998  158.186996  213.610992","text/html":"<div>\n<style scoped>\n    .dataframe tbody tr th:only-of-type {\n        vertical-align: middle;\n    }\n\n    .dataframe tbody tr th {\n        vertical-align: top;\n    }\n\n    .dataframe thead th {\n        text-align: right;\n    }\n</style>\n<table border=\"1\" class=\"dataframe\">\n  <thead>\n    <tr style=\"text-align: right;\">\n      <th></th>\n      <th>ID</th>\n      <th>resname</th>\n      <th>resid</th>\n      <th>x_1</th>\n      <th>y_1</th>\n      <th>z_1</th>\n    </tr>\n  </thead>\n  <tbody>\n    <tr>\n      <th>0</th>\n      <td>7TAX_M_1</td>\n      <td>C</td>\n      <td>1</td>\n      <td>187.126007</td>\n      <td>148.246002</td>\n      <td>210.417999</td>\n    </tr>\n    <tr>\n      <th>1</th>\n      <td>7TAX_M_2</td>\n      <td>U</td>\n      <td>2</td>\n      <td>185.255997</td>\n      <td>152.968002</td>\n      <td>204.617996</td>\n    </tr>\n    <tr>\n      <th>2</th>\n      <td>7TAX_M_3</td>\n      <td>A</td>\n      <td>3</td>\n      <td>189.360992</td>\n      <td>161.802002</td>\n      <td>205.214996</td>\n    </tr>\n    <tr>\n      <th>3</th>\n      <td>7TAX_M_4</td>\n      <td>A</td>\n      <td>4</td>\n      <td>186.000000</td>\n      <td>156.595993</td>\n      <td>209.951996</td>\n    </tr>\n    <tr>\n      <th>4</th>\n      <td>7TAX_M_5</td>\n      <td>G</td>\n      <td>5</td>\n      <td>181.947998</td>\n      <td>158.186996</td>\n      <td>213.610992</td>\n    </tr>\n  </tbody>\n</table>\n</div>"},"metadata":{}}],"execution_count":75},{"cell_type":"code","source":"min_len=1000\nmax_len=-1\nfor i in train_seq[\"sequence\"]:\n    min_len=min(min_len,len(i))\n    max_len=max(max_len,len(i))\nprint(f\"the min length {min_len} and max length {max_len}\")","metadata":{"trusted":true,"execution":{"iopub.status.busy":"2025-04-28T16:21:21.712109Z","iopub.execute_input":"2025-04-28T16:21:21.712388Z","iopub.status.idle":"2025-04-28T16:21:21.738476Z","shell.execute_reply.started":"2025-04-28T16:21:21.712366Z","shell.execute_reply":"2025-04-28T16:21:21.737417Z"}},"outputs":[{"name":"stdout","text":"the min length 10 and max length 4417\n","output_type":"stream"}],"execution_count":76},{"cell_type":"markdown","source":"# **create the seq and merge the data according to their target_id**","metadata":{}},{"cell_type":"code","source":"\ndef create_seq(train_seq):\n    for base in [\"A\",\"G\",\"C\",\"U\"]:\n        train_seq[f\"{base.lower()}_count\"]=train_seq[\"sequence\"].str.count(base)\n        \n    train_seq[\"sequence_len\"]=[ len(seq) for seq in train_seq[\"sequence\"]]\n    \n    return train_seq\n\ndef merger(train_seq,train_labels):\n    train_seq=create_seq(train_seq)\n    train_labels[\"target_id\"]=train_labels[\"ID\"].apply(lambda x:\"_\".join(x.split(\"_\")[:2]))\n    df_merged=pd.merge(\n        train_labels,\n        train_seq,\n        on=\"target_id\",\n        how=\"left\"\n    )\n    return df_merged","metadata":{"trusted":true,"execution":{"iopub.status.busy":"2025-04-28T16:23:03.100409Z","iopub.execute_input":"2025-04-28T16:23:03.100798Z","iopub.status.idle":"2025-04-28T16:23:03.107809Z","shell.execute_reply.started":"2025-04-28T16:23:03.10077Z","shell.execute_reply":"2025-04-28T16:23:03.106693Z"}},"outputs":[],"execution_count":77},{"cell_type":"code","source":"\ndf_merge=merger(train_seq,train_labels)\n\ndf_merge.head(5)\n","metadata":{"trusted":true,"execution":{"iopub.status.busy":"2025-04-28T16:23:08.432031Z","iopub.execute_input":"2025-04-28T16:23:08.432369Z","iopub.status.idle":"2025-04-28T16:23:12.628892Z","shell.execute_reply.started":"2025-04-28T16:23:08.432346Z","shell.execute_reply":"2025-04-28T16:23:12.627924Z"}},"outputs":[{"execution_count":78,"output_type":"execute_result","data":{"text/plain":"         ID resname  resid         x_1         y_1         z_1 target_id  \\\n0  7TAX_M_1       C      1  187.126007  148.246002  210.417999    7TAX_M   \n1  7TAX_M_2       U      2  185.255997  152.968002  204.617996    7TAX_M   \n2  7TAX_M_3       A      3  189.360992  161.802002  205.214996    7TAX_M   \n3  7TAX_M_4       A      4  186.000000  156.595993  209.951996    7TAX_M   \n4  7TAX_M_5       G      5  181.947998  158.186996  213.610992    7TAX_M   \n\n                                            sequence temporal_cutoff  \\\n0  CUAAGAAAUUCACGGCGGGCUUGAUGUCCGCGUCUACCUGAUUCAC...      2022-09-21   \n1  CUAAGAAAUUCACGGCGGGCUUGAUGUCCGCGUCUACCUGAUUCAC...      2022-09-21   \n2  CUAAGAAAUUCACGGCGGGCUUGAUGUCCGCGUCUACCUGAUUCAC...      2022-09-21   \n3  CUAAGAAAUUCACGGCGGGCUUGAUGUCCGCGUCUACCUGAUUCAC...      2022-09-21   \n4  CUAAGAAAUUCACGGCGGGCUUGAUGUCCGCGUCUACCUGAUUCAC...      2022-09-21   \n\n                                         description  \\\n0  Cryo-EM structure of the Csy-AcrIF24-promoter ...   \n1  Cryo-EM structure of the Csy-AcrIF24-promoter ...   \n2  Cryo-EM structure of the Csy-AcrIF24-promoter ...   \n3  Cryo-EM structure of the Csy-AcrIF24-promoter ...   \n4  Cryo-EM structure of the Csy-AcrIF24-promoter ...   \n\n                                       all_sequences  a_count  g_count  \\\n0  >7TAX_1|Chain A|CRISPR-associated protein Csy1...       13       16   \n1  >7TAX_1|Chain A|CRISPR-associated protein Csy1...       13       16   \n2  >7TAX_1|Chain A|CRISPR-associated protein Csy1...       13       16   \n3  >7TAX_1|Chain A|CRISPR-associated protein Csy1...       13       16   \n4  >7TAX_1|Chain A|CRISPR-associated protein Csy1...       13       16   \n\n   c_count  u_count  sequence_len  \n0       17       15            61  \n1       17       15            61  \n2       17       15            61  \n3       17       15            61  \n4       17       15            61  ","text/html":"<div>\n<style scoped>\n    .dataframe tbody tr th:only-of-type {\n        vertical-align: middle;\n    }\n\n    .dataframe tbody tr th {\n        vertical-align: top;\n    }\n\n    .dataframe thead th {\n        text-align: right;\n    }\n</style>\n<table border=\"1\" class=\"dataframe\">\n  <thead>\n    <tr style=\"text-align: right;\">\n      <th></th>\n      <th>ID</th>\n      <th>resname</th>\n      <th>resid</th>\n      <th>x_1</th>\n      <th>y_1</th>\n      <th>z_1</th>\n      <th>target_id</th>\n      <th>sequence</th>\n      <th>temporal_cutoff</th>\n      <th>description</th>\n      <th>all_sequences</th>\n      <th>a_count</th>\n      <th>g_count</th>\n      <th>c_count</th>\n      <th>u_count</th>\n      <th>sequence_len</th>\n    </tr>\n  </thead>\n  <tbody>\n    <tr>\n      <th>0</th>\n      <td>7TAX_M_1</td>\n      <td>C</td>\n      <td>1</td>\n      <td>187.126007</td>\n      <td>148.246002</td>\n      <td>210.417999</td>\n      <td>7TAX_M</td>\n      <td>CUAAGAAAUUCACGGCGGGCUUGAUGUCCGCGUCUACCUGAUUCAC...</td>\n      <td>2022-09-21</td>\n      <td>Cryo-EM structure of the Csy-AcrIF24-promoter ...</td>\n      <td>&gt;7TAX_1|Chain A|CRISPR-associated protein Csy1...</td>\n      <td>13</td>\n      <td>16</td>\n      <td>17</td>\n      <td>15</td>\n      <td>61</td>\n    </tr>\n    <tr>\n      <th>1</th>\n      <td>7TAX_M_2</td>\n      <td>U</td>\n      <td>2</td>\n      <td>185.255997</td>\n      <td>152.968002</td>\n      <td>204.617996</td>\n      <td>7TAX_M</td>\n      <td>CUAAGAAAUUCACGGCGGGCUUGAUGUCCGCGUCUACCUGAUUCAC...</td>\n      <td>2022-09-21</td>\n      <td>Cryo-EM structure of the Csy-AcrIF24-promoter ...</td>\n      <td>&gt;7TAX_1|Chain A|CRISPR-associated protein Csy1...</td>\n      <td>13</td>\n      <td>16</td>\n      <td>17</td>\n      <td>15</td>\n      <td>61</td>\n    </tr>\n    <tr>\n      <th>2</th>\n      <td>7TAX_M_3</td>\n      <td>A</td>\n      <td>3</td>\n      <td>189.360992</td>\n      <td>161.802002</td>\n      <td>205.214996</td>\n      <td>7TAX_M</td>\n      <td>CUAAGAAAUUCACGGCGGGCUUGAUGUCCGCGUCUACCUGAUUCAC...</td>\n      <td>2022-09-21</td>\n      <td>Cryo-EM structure of the Csy-AcrIF24-promoter ...</td>\n      <td>&gt;7TAX_1|Chain A|CRISPR-associated protein Csy1...</td>\n      <td>13</td>\n      <td>16</td>\n      <td>17</td>\n      <td>15</td>\n      <td>61</td>\n    </tr>\n    <tr>\n      <th>3</th>\n      <td>7TAX_M_4</td>\n      <td>A</td>\n      <td>4</td>\n      <td>186.000000</td>\n      <td>156.595993</td>\n      <td>209.951996</td>\n      <td>7TAX_M</td>\n      <td>CUAAGAAAUUCACGGCGGGCUUGAUGUCCGCGUCUACCUGAUUCAC...</td>\n      <td>2022-09-21</td>\n      <td>Cryo-EM structure of the Csy-AcrIF24-promoter ...</td>\n      <td>&gt;7TAX_1|Chain A|CRISPR-associated protein Csy1...</td>\n      <td>13</td>\n      <td>16</td>\n      <td>17</td>\n      <td>15</td>\n      <td>61</td>\n    </tr>\n    <tr>\n      <th>4</th>\n      <td>7TAX_M_5</td>\n      <td>G</td>\n      <td>5</td>\n      <td>181.947998</td>\n      <td>158.186996</td>\n      <td>213.610992</td>\n      <td>7TAX_M</td>\n      <td>CUAAGAAAUUCACGGCGGGCUUGAUGUCCGCGUCUACCUGAUUCAC...</td>\n      <td>2022-09-21</td>\n      <td>Cryo-EM structure of the Csy-AcrIF24-promoter ...</td>\n      <td>&gt;7TAX_1|Chain A|CRISPR-associated protein Csy1...</td>\n      <td>13</td>\n      <td>16</td>\n      <td>17</td>\n      <td>15</td>\n      <td>61</td>\n    </tr>\n  </tbody>\n</table>\n</div>"},"metadata":{}}],"execution_count":78},{"cell_type":"markdown","source":"# **merge data information**","metadata":{}},{"cell_type":"code","source":"df_merge.info()","metadata":{"trusted":true,"execution":{"iopub.status.busy":"2025-04-28T16:24:28.994548Z","iopub.execute_input":"2025-04-28T16:24:28.994956Z","iopub.status.idle":"2025-04-28T16:24:29.013074Z","shell.execute_reply.started":"2025-04-28T16:24:28.99493Z","shell.execute_reply":"2025-04-28T16:24:29.012138Z"}},"outputs":[{"name":"stdout","text":"<class 'pandas.core.frame.DataFrame'>\nRangeIndex: 3677095 entries, 0 to 3677094\nData columns (total 16 columns):\n #   Column           Dtype  \n---  ------           -----  \n 0   ID               object \n 1   resname          object \n 2   resid            int64  \n 3   x_1              float64\n 4   y_1              float64\n 5   z_1              float64\n 6   target_id        object \n 7   sequence         object \n 8   temporal_cutoff  object \n 9   description      object \n 10  all_sequences    object \n 11  a_count          int64  \n 12  g_count          int64  \n 13  c_count          int64  \n 14  u_count          int64  \n 15  sequence_len     int64  \ndtypes: float64(3), int64(6), object(7)\nmemory usage: 448.9+ MB\n","output_type":"stream"}],"execution_count":79},{"cell_type":"code","source":"df_merge.isnull().values.any()\n","metadata":{"trusted":true,"execution":{"iopub.status.busy":"2025-04-28T16:24:37.360541Z","iopub.execute_input":"2025-04-28T16:24:37.360868Z","iopub.status.idle":"2025-04-28T16:24:38.666048Z","shell.execute_reply.started":"2025-04-28T16:24:37.360847Z","shell.execute_reply":"2025-04-28T16:24:38.664963Z"}},"outputs":[{"execution_count":80,"output_type":"execute_result","data":{"text/plain":"True"},"metadata":{}}],"execution_count":80},{"cell_type":"markdown","source":"# **remove unuse columns and encode categorical coloumn**","metadata":{}},{"cell_type":"code","source":"from sklearn.preprocessing import LabelEncoder\nle=LabelEncoder()\n\ndef remove_trash(df):\n    df.drop(columns=[\"description\",\"temporal_cutoff\",\"target_id\",\"ID\",\"resname\",\"all_sequences\",\"sequence\"],inplace=True)\n    return df\ndef encode_categorical(df):\n    df[\"resname_en\"]=le.fit_transform(df[\"resname\"])\n    return df\n    \n    \n","metadata":{"trusted":true,"execution":{"iopub.status.busy":"2025-04-28T16:25:02.832359Z","iopub.execute_input":"2025-04-28T16:25:02.832758Z","iopub.status.idle":"2025-04-28T16:25:02.838637Z","shell.execute_reply.started":"2025-04-28T16:25:02.832731Z","shell.execute_reply":"2025-04-28T16:25:02.837565Z"}},"outputs":[],"execution_count":83},{"cell_type":"code","source":"\ndf_merge=encode_categorical(df_merge)\ndf_merge=remove_trash(df_merge)\n\n\n","metadata":{"trusted":true,"execution":{"iopub.status.busy":"2025-04-28T16:25:05.354291Z","iopub.execute_input":"2025-04-28T16:25:05.354684Z","iopub.status.idle":"2025-04-28T16:25:06.076791Z","shell.execute_reply.started":"2025-04-28T16:25:05.354647Z","shell.execute_reply":"2025-04-28T16:25:06.075723Z"}},"outputs":[],"execution_count":84},{"cell_type":"code","source":"df_merge.info()","metadata":{"trusted":true,"execution":{"iopub.status.busy":"2025-04-28T16:25:09.771728Z","iopub.execute_input":"2025-04-28T16:25:09.772055Z","iopub.status.idle":"2025-04-28T16:25:09.784271Z","shell.execute_reply.started":"2025-04-28T16:25:09.772031Z","shell.execute_reply":"2025-04-28T16:25:09.78306Z"}},"outputs":[{"name":"stdout","text":"<class 'pandas.core.frame.DataFrame'>\nRangeIndex: 3677095 entries, 0 to 3677094\nData columns (total 10 columns):\n #   Column        Dtype  \n---  ------        -----  \n 0   resid         int64  \n 1   x_1           float64\n 2   y_1           float64\n 3   z_1           float64\n 4   a_count       int64  \n 5   g_count       int64  \n 6   c_count       int64  \n 7   u_count       int64  \n 8   sequence_len  int64  \n 9   resname_en    int64  \ndtypes: float64(3), int64(7)\nmemory usage: 280.5 MB\n","output_type":"stream"}],"execution_count":85},{"cell_type":"markdown","source":"# **split the data into train_input and train_output**","metadata":{}},{"cell_type":"code","source":"# X: All input features\ntrain_input = df_merge[['sequence_len', 'a_count', 'g_count', 'c_count', 'u_count']]\n\n# y: The target labels you want to predict\ntrain_output = df_merge[['x_1', 'y_1', 'z_1','resid','resname_en']]\n","metadata":{"trusted":true,"execution":{"iopub.status.busy":"2025-04-28T16:25:21.766782Z","iopub.execute_input":"2025-04-28T16:25:21.767137Z","iopub.status.idle":"2025-04-28T16:25:21.986654Z","shell.execute_reply.started":"2025-04-28T16:25:21.767111Z","shell.execute_reply":"2025-04-28T16:25:21.985446Z"}},"outputs":[],"execution_count":86},{"cell_type":"code","source":"train_input.head(5)","metadata":{"trusted":true,"execution":{"iopub.status.busy":"2025-04-28T16:25:25.15836Z","iopub.execute_input":"2025-04-28T16:25:25.158712Z","iopub.status.idle":"2025-04-28T16:25:25.169145Z","shell.execute_reply.started":"2025-04-28T16:25:25.158687Z","shell.execute_reply":"2025-04-28T16:25:25.167805Z"}},"outputs":[{"execution_count":87,"output_type":"execute_result","data":{"text/plain":"   sequence_len  a_count  g_count  c_count  u_count\n0            61       13       16       17       15\n1            61       13       16       17       15\n2            61       13       16       17       15\n3            61       13       16       17       15\n4            61       13       16       17       15","text/html":"<div>\n<style scoped>\n    .dataframe tbody tr th:only-of-type {\n        vertical-align: middle;\n    }\n\n    .dataframe tbody tr th {\n        vertical-align: top;\n    }\n\n    .dataframe thead th {\n        text-align: right;\n    }\n</style>\n<table border=\"1\" class=\"dataframe\">\n  <thead>\n    <tr style=\"text-align: right;\">\n      <th></th>\n      <th>sequence_len</th>\n      <th>a_count</th>\n      <th>g_count</th>\n      <th>c_count</th>\n      <th>u_count</th>\n    </tr>\n  </thead>\n  <tbody>\n    <tr>\n      <th>0</th>\n      <td>61</td>\n      <td>13</td>\n      <td>16</td>\n      <td>17</td>\n      <td>15</td>\n    </tr>\n    <tr>\n      <th>1</th>\n      <td>61</td>\n      <td>13</td>\n      <td>16</td>\n      <td>17</td>\n      <td>15</td>\n    </tr>\n    <tr>\n      <th>2</th>\n      <td>61</td>\n      <td>13</td>\n      <td>16</td>\n      <td>17</td>\n      <td>15</td>\n    </tr>\n    <tr>\n      <th>3</th>\n      <td>61</td>\n      <td>13</td>\n      <td>16</td>\n      <td>17</td>\n      <td>15</td>\n    </tr>\n    <tr>\n      <th>4</th>\n      <td>61</td>\n      <td>13</td>\n      <td>16</td>\n      <td>17</td>\n      <td>15</td>\n    </tr>\n  </tbody>\n</table>\n</div>"},"metadata":{}}],"execution_count":87},{"cell_type":"code","source":"train_output.head(1)","metadata":{"trusted":true,"execution":{"iopub.status.busy":"2025-04-28T16:25:28.123593Z","iopub.execute_input":"2025-04-28T16:25:28.123979Z","iopub.status.idle":"2025-04-28T16:25:28.134321Z","shell.execute_reply.started":"2025-04-28T16:25:28.123954Z","shell.execute_reply":"2025-04-28T16:25:28.13339Z"}},"outputs":[{"execution_count":88,"output_type":"execute_result","data":{"text/plain":"          x_1         y_1         z_1  resid  resname_en\n0  187.126007  148.246002  210.417999      1           2","text/html":"<div>\n<style scoped>\n    .dataframe tbody tr th:only-of-type {\n        vertical-align: middle;\n    }\n\n    .dataframe tbody tr th {\n        vertical-align: top;\n    }\n\n    .dataframe thead th {\n        text-align: right;\n    }\n</style>\n<table border=\"1\" class=\"dataframe\">\n  <thead>\n    <tr style=\"text-align: right;\">\n      <th></th>\n      <th>x_1</th>\n      <th>y_1</th>\n      <th>z_1</th>\n      <th>resid</th>\n      <th>resname_en</th>\n    </tr>\n  </thead>\n  <tbody>\n    <tr>\n      <th>0</th>\n      <td>187.126007</td>\n      <td>148.246002</td>\n      <td>210.417999</td>\n      <td>1</td>\n      <td>2</td>\n    </tr>\n  </tbody>\n</table>\n</div>"},"metadata":{}}],"execution_count":88},{"cell_type":"markdown","source":"# **split the data for train and test**","metadata":{}},{"cell_type":"code","source":"","metadata":{"trusted":true},"outputs":[],"execution_count":null},{"cell_type":"code","source":"from sklearn.model_selection import train_test_split\n\n\nx_train,x_test,y_train,y_test=train_test_split(train_input,train_output,test_size=0.2,random_state=42)\n\n","metadata":{"trusted":true,"execution":{"iopub.status.busy":"2025-04-28T16:25:31.342851Z","iopub.execute_input":"2025-04-28T16:25:31.343138Z","iopub.status.idle":"2025-04-28T16:25:32.632301Z","shell.execute_reply.started":"2025-04-28T16:25:31.343118Z","shell.execute_reply":"2025-04-28T16:25:32.63138Z"}},"outputs":[],"execution_count":89},{"cell_type":"code","source":"import numpy as np\nimport torch\nfrom torch.nn.utils.rnn import pad_sequence\n\n\n","metadata":{"trusted":true,"execution":{"iopub.status.busy":"2025-04-28T16:25:35.497314Z","iopub.execute_input":"2025-04-28T16:25:35.497726Z","iopub.status.idle":"2025-04-28T16:25:35.50343Z","shell.execute_reply.started":"2025-04-28T16:25:35.497698Z","shell.execute_reply":"2025-04-28T16:25:35.50236Z"}},"outputs":[],"execution_count":90},{"cell_type":"code","source":"x_train.head(1)","metadata":{"trusted":true,"execution":{"iopub.status.busy":"2025-04-28T16:25:39.559248Z","iopub.execute_input":"2025-04-28T16:25:39.559565Z","iopub.status.idle":"2025-04-28T16:25:39.569558Z","shell.execute_reply.started":"2025-04-28T16:25:39.559543Z","shell.execute_reply":"2025-04-28T16:25:39.568683Z"}},"outputs":[{"execution_count":91,"output_type":"execute_result","data":{"text/plain":"         sequence_len  a_count  g_count  c_count  u_count\n2064828          2749      714      843      688      504","text/html":"<div>\n<style scoped>\n    .dataframe tbody tr th:only-of-type {\n        vertical-align: middle;\n    }\n\n    .dataframe tbody tr th {\n        vertical-align: top;\n    }\n\n    .dataframe thead th {\n        text-align: right;\n    }\n</style>\n<table border=\"1\" class=\"dataframe\">\n  <thead>\n    <tr style=\"text-align: right;\">\n      <th></th>\n      <th>sequence_len</th>\n      <th>a_count</th>\n      <th>g_count</th>\n      <th>c_count</th>\n      <th>u_count</th>\n    </tr>\n  </thead>\n  <tbody>\n    <tr>\n      <th>2064828</th>\n      <td>2749</td>\n      <td>714</td>\n      <td>843</td>\n      <td>688</td>\n      <td>504</td>\n    </tr>\n  </tbody>\n</table>\n</div>"},"metadata":{}}],"execution_count":91},{"cell_type":"markdown","source":"# **model defination**","metadata":{}},{"cell_type":"code","source":"import torch\nimport torch.nn as nn\n\n\nclass RNAFoldingModel(nn.Module):\n    def __init__(self, input_dim, hidden_dim=128):\n        super(RNAFoldingModel, self).__init__()\n\n        self.model = nn.Sequential(\n            nn.Linear(input_dim, hidden_dim),\n            nn.ReLU(),\n            nn.Dropout(0.3),\n            nn.Linear(hidden_dim, hidden_dim),\n            nn.ReLU(),\n            nn.Linear(hidden_dim, 5)  # Predict (x_1, y_1, z_1,resid,resname)\n        )\n\n    def forward(self, x):\n        return self.model(x)\n\nmodel=RNAFoldingModel(5)\ncriterion=nn.MSELoss()               # Mean Squared Error for regression\noptimizer=torch.optim.Adam(model.parameters(),lr=0.01) # Adam optimizer\n\n","metadata":{"trusted":true,"execution":{"iopub.status.busy":"2025-04-28T16:25:42.311202Z","iopub.execute_input":"2025-04-28T16:25:42.311537Z","iopub.status.idle":"2025-04-28T16:25:42.324509Z","shell.execute_reply.started":"2025-04-28T16:25:42.311513Z","shell.execute_reply":"2025-04-28T16:25:42.323559Z"}},"outputs":[],"execution_count":92},{"cell_type":"code","source":"# Before training loop\nx_train_tensor = torch.tensor(x_train.values, dtype=torch.float32)\ny_train_tensor = torch.tensor(y_train.values, dtype=torch.float32)","metadata":{"trusted":true,"execution":{"iopub.status.busy":"2025-04-28T16:25:45.507513Z","iopub.execute_input":"2025-04-28T16:25:45.508252Z","iopub.status.idle":"2025-04-28T16:25:45.593561Z","shell.execute_reply.started":"2025-04-28T16:25:45.508222Z","shell.execute_reply":"2025-04-28T16:25:45.592655Z"}},"outputs":[],"execution_count":93},{"cell_type":"markdown","source":"# **traning loop**","metadata":{}},{"cell_type":"code","source":"num_epoch=200\nfor epoch in range(num_epoch):\n    model.train()\n    optimizer.zero_grad()\n    outputs=model(x_train_tensor)\n    loss=criterion(outputs,y_train_tensor)\n    loss.backward()\n    optimizer.step()\n    if epoch%10==0:\n        print(f\"Epoch {epoch:03d} — Loss: {loss.item():.4f}\")\n\n","metadata":{"trusted":true,"execution":{"iopub.status.busy":"2025-04-28T16:30:43.22567Z","iopub.execute_input":"2025-04-28T16:30:43.226Z"}},"outputs":[{"name":"stdout","text":"Epoch 000 — Loss: nan\nEpoch 010 — Loss: nan\nEpoch 020 — Loss: nan\nEpoch 030 — Loss: nan\nEpoch 040 — Loss: nan\nEpoch 050 — Loss: nan\nEpoch 060 — Loss: nan\nEpoch 070 — Loss: nan\nEpoch 080 — Loss: nan\nEpoch 090 — Loss: nan\n","output_type":"stream"}],"execution_count":null},{"cell_type":"code","source":"","metadata":{"trusted":true},"outputs":[],"execution_count":null},{"cell_type":"code","source":"","metadata":{"trusted":true},"outputs":[],"execution_count":null}]}