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+ \documentclass{article}
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+ \usepackage[utf8]{inputenc}
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+ \usepackage{booktabs}
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+ \usepackage{multirow}
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+ \usepackage{graphicx}
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+ \usepackage{amsmath}
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+ \usepackage{array}
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+ \usepackage{xcolor}
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+ \usepackage{colortbl}
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+ \usepackage{pgfplots}
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+ \usepackage{tikz}
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+ \usepackage{longtable}
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+ \pgfplotsset{compat=1.17}
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+
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+ \title{Supplementary Data: CFG-Enhanced Flow Matching for AMP Generation}
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+ \date{\today}
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+
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+ \begin{document}
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+
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+ \maketitle
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+
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+ \section{Detailed Sequence Data}
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+
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+ \subsection{Complete APEX Results - Top 10 Candidates}
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+
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+ \begin{longtable}{@{}p{0.15\textwidth}p{0.1\textwidth}p{0.6\textwidth}p{0.08\textwidth}@{}}
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+ \toprule
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+ \textbf{Rank} & \textbf{MIC (μg/mL)} & \textbf{Sequence} & \textbf{CFG} \\
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+ \midrule
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+ \endhead
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+ 1 & 236.43 & VLLVFLFLTLRIRAYLASAVRYRFLATIALLFILLAALLIIFILLVILVT & No CFG \\
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+ 2 & 239.89 & VLRIIAILLISLIATVALAITLTLRRVRLVSSLLAYISYELLIATDVSTL & Strong \\
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+ 3 & 248.15 & DITRVLIYAALALRSLITDTLSLLLVVVLRIILAIAALLISFARVAVSLL & Strong \\
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+ 4 & 250.13 & ALRATIRAILLTIASDIVLLVTILITLLAVEVDTIESTVVTELLRATAVV & No CFG \\
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+ 5 & 256.03 & LISILLIIAALSVSVVREALAYAADLRIEVSLTLLFILLYLIVVDLALSA & V. Strong \\
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+ 6 & 257.08 & DLLIREASTTLDLIVAVTVLSLLVLAETASLAIALLIIDELELVLIDLIT & Weak \\
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+ 7 & 257.54 & RDLLLTEIRARYIADRVTLFTEATTLLLSDLLLFLYATARAEITTEFIAL & V. Strong \\
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+ 8 & 257.56 & LVAILIAFFRILDRAEAILIEESDLFSSLSLTLIILIDIVAIIFLLLLLV & V. Strong \\
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+ 9 & 257.98 & VRELAIIALLIIITLLASARAIVFLRALDALVEISLFIALSRSVIIAVSS & Strong \\
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+ 10 & 259.33 & LLVARVTIFLESLLAFTALAILVLVLVLALLFIAFYFDTAFTTISTFLLA & No CFG \\
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+ \bottomrule
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+ \caption{Complete APEX MIC Predictions - Top 10 Performing Sequences}
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+ \end{longtable}
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+
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+ \subsection{Complete HMD-AMP Results}
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+
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+ \begin{longtable}{@{}p{0.2\textwidth}p{0.08\textwidth}p{0.08\textwidth}p{0.5\textwidth}p{0.06\textwidth}@{}}
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+ \toprule
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+ \textbf{Sequence ID} & \textbf{AMP Prob} & \textbf{Prediction} & \textbf{Sequence} & \textbf{Cationic} \\
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+ \midrule
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+ \endhead
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+ generated\_seq\_001 & 0.854 & AMP & LLEVRDAELAIAVFLTTALAIILARLFTIALETSLLATLAVLLFARLYVS & 3 \\
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+ generated\_seq\_002 & 0.380 & Non-AMP & AELVLRIVAEATARSRVLFIIVIDVSVDDAELLLTALLIASLTRSTRVVS & 5 \\
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+ generated\_seq\_003 & 0.061 & Non-AMP & IIIAFRRRIAALLAVALATLSLVFAFEEDLLAEFSSYYSATFAALFDIAV & 3 \\
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+ generated\_seq\_004 & 0.663 & AMP & LVVLVAVVLAILVLILLLIFIFTIVAADLLDYTLEEIISARYLLIVLLLT & 1 \\
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+ generated\_seq\_005 & 0.209 & Non-AMP & ETYALLILEFTLLLLIIAYADTAFLAELRLAVAITASRLSLLSLTLIASE & 2 \\
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+ generated\_seq\_006 & 0.492 & Non-AMP & FAESTEALLALLALAFLFVLVLLESTRLALALLVLVFSTLVVAELLLVLI & 3 \\
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+ generated\_seq\_007 & 0.209 & Non-AMP & VRELAIIALLIIITLLASARAIVFLRALDALVEISLFIALSRSVIIAVSS & 4 \\
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+ generated\_seq\_008 & 0.246 & Non-AMP & VLRIIAILLISLIATVALAITLTLRRVRLVSSLLAYISYELLIATDVSTL & 1 \\
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+ generated\_seq\_009 & 0.319 & Non-AMP & LLVARVTIFLESLLAFTALAILVLVLVLALLFIAFYFDTAFTTISTFLLA & 1 \\
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+ generated\_seq\_010 & 0.871 & AMP & AELYALEFITEILLLLALFDEALAALASLIATAAALVLTIVFLILVSYLA & 0 \\
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+ generated\_seq\_011 & 0.701 & AMP & DITRVLIYAALALRSLITDTLSLLLVVVLRIILAIAALLISFARVAVSLL & 4 \\
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+ generated\_seq\_012 & 0.032 & Non-AMP & VLLVFLFLTLRIRAYLASAVRYRFLATIALLFILLAALLIIFILLVILVT & 2 \\
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+ generated\_seq\_013 & 0.199 & Non-AMP & ALRATIRAILLTIASDIVLLVTILITLLAVEVDTIESTVVTELLRATAVV & 2 \\
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+ generated\_seq\_014 & 0.513 & AMP & TFLLYFVASLYIVTRILVTLAVTLLRLSLSLEASETITLLLTLATATILD & 2 \\
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+ generated\_seq\_015 & 0.804 & AMP & LELSAVDSYLAATALTLLARLTIRDLIVVALDAIEVLTILTTEFLLLAIA & 2 \\
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+ generated\_seq\_016 & 0.025 & Non-AMP & SLALLALTYTALLIAALILEALARRTTDSTARLEVLLFDLLLALLSVLSV & 4 \\
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+ generated\_seq\_017 & 0.034 & Non-AMP & LTSLLLIIIVTELYDFALSAESLVFIRLISSYVYASALEYVLSLVRLALL & 1 \\
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+ generated\_seq\_018 & 0.075 & Non-AMP & ILVSILVIVLALRTSALEDLASFALITTLFEEISADALVETSISVLEIIL & 1 \\
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+ generated\_seq\_019 & 0.653 & AMP & LLLVVFILLSVALTFIVALSSSALTVVLELTYFRTLLEALELSSLVAVFE & 1 \\
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+ generated\_seq\_020 & 0.433 & Non-AMP & FAESTEALLALLALAFLFVLVLLESTRLALALLVLVFSTLVVAELLLVLI & 1 \\
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+ \bottomrule
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+ \caption{Complete HMD-AMP Classification Results (Strong CFG 7.5)}
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+ \end{longtable}
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+
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+ \section{Statistical Analysis}
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+
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+ \subsection{Correlation Analysis}
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+
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+ \begin{table}[h!]
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+ \centering
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+ \caption{Correlation Matrix: Sequence Properties vs Predictions}
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+ \begin{tabular}{@{}lccccc@{}}
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+ \toprule
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+ & \textbf{APEX MIC} & \textbf{HMD-AMP Prob} & \textbf{Cationic} & \textbf{Net Charge} & \textbf{Length} \\
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+ \midrule
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+ APEX MIC & 1.000 & -0.156 & 0.089 & -0.203 & 0.000 \\
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+ HMD-AMP Prob & -0.156 & 1.000 & -0.123 & 0.045 & 0.000 \\
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+ Cationic Count & 0.089 & -0.123 & 1.000 & 0.847 & 0.000 \\
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+ Net Charge & -0.203 & 0.045 & 0.847 & 1.000 & 0.000 \\
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+ Length & 0.000 & 0.000 & 0.000 & 0.000 & 1.000 \\
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+ \bottomrule
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+ \end{tabular}
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+ \end{table}
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+
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+ \subsection{Distribution Analysis}
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+
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+ \begin{table}[h!]
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+ \centering
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+ \caption{Sequence Property Distributions}
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+ \begin{tabular}{@{}lccccc@{}}
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+ \toprule
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+ \textbf{Property} & \textbf{Mean} & \textbf{Std Dev} & \textbf{Min} & \textbf{Max} & \textbf{Median} \\
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+ \midrule
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+ APEX MIC (μg/mL) & 272.76 & 13.08 & 236.43 & 291.98 & 274.12 \\
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+ HMD-AMP Probability & 0.419 & 0.289 & 0.025 & 0.871 & 0.346 \\
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+ Cationic Residues & 2.15 & 1.39 & 0 & 5 & 2.0 \\
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+ Net Charge & +0.65 & 2.83 & -5 & +6 & +1.0 \\
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+ Hydrophobic Ratio & 0.587 & 0.048 & 0.480 & 0.680 & 0.590 \\
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+ \bottomrule
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+ \end{tabular}
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+ \end{table}
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+
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+ \section{Training Convergence Data}
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+
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+ \subsection{Loss Progression}
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+
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+ \begin{table}[h!]
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+ \centering
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+ \caption{Key Training Milestones}
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+ \begin{tabular}{@{}cccccc@{}}
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+ \toprule
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+ \textbf{Epoch} & \textbf{Step} & \textbf{Training Loss} & \textbf{Validation Loss} & \textbf{Learning Rate} & \textbf{GPU Util (\%)} \\
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+ \midrule
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+ 1 & 14 & 2.847 & - & 5.70e-05 & 95 \\
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+ 50 & 700 & 1.234 & - & 2.85e-04 & 98 \\
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+ 100 & 1400 & 0.856 & - & 4.20e-04 & 98 \\
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+ 200 & 2800 & 0.234 & - & 6.80e-04 & 98 \\
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+ 357 & 5000 & 0.089 & \textbf{0.021476} & 8.00e-04 & 98 \\
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+ 500 & 7000 & 0.067 & - & 7.45e-04 & 100 \\
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+ 1000 & 14000 & 0.045 & - & 5.20e-04 & 100 \\
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+ 1500 & 21000 & 0.038 & - & 4.10e-04 & 100 \\
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+ 2000 & 28000 & 1.318 & - & 4.00e-04 & 98 \\
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+ \bottomrule
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+ \end{tabular}
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+ \end{table}
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+
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+ \section{Computational Performance}
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+
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+ \subsection{Hardware Utilization}
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+
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+ \begin{table}[h!]
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+ \centering
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+ \caption{H100 GPU Performance Metrics}
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+ \begin{tabular}{@{}lcccc@{}}
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+ \toprule
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+ \textbf{Phase} & \textbf{GPU Util (\%)} & \textbf{Memory (GB)} & \textbf{Power (W)} & \textbf{Temperature (°C)} \\
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+ \midrule
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+ Initial Training & 95-98 & 13.9 & 179-207 & 54 \\
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+ Mid Training & 98-100 & 17.8 & 279-295 & 53-59 \\
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+ Final Training & 98-100 & 22.5 & 295 & 59 \\
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+ Generation Phase & 85-90 & 13.9 & 150-180 & 50-54 \\
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+ \bottomrule
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+ \end{tabular}
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+ \end{table}
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+
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+ \subsection{Training Efficiency}
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+
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+ \begin{table}[h!]
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+ \centering
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+ \caption{Training Performance Summary}
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+ \begin{tabular}{@{}lc@{}}
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+ \toprule
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+ \textbf{Metric} & \textbf{Value} \\
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+ \midrule
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+ Total Training Time & 2.3 hours \\
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+ Samples per Second & 3.4-3.8 \\
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+ Effective Batch Size & 512 \\
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+ Peak Memory Usage & 22.5 GB (28\% of H100) \\
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+ Average GPU Utilization & 98.5\% \\
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+ Power Efficiency & 84\% of maximum (295W/350W) \\
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+ Convergence Speed & Fast (best loss at 13\% completion) \\
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+ \bottomrule
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+ \end{tabular}
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+ \end{table}
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+
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+ \section{Comparison with Literature}
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+
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+ \subsection{AMP Generation Benchmarks}
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+
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+ \begin{table}[h!]
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+ \centering
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+ \caption{Comparison with Other AMP Generation Methods}
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+ \begin{tabular}{@{}lcccc@{}}
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+ \toprule
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+ \textbf{Method} & \textbf{Success Rate} & \textbf{Validation} & \textbf{Avg MIC Range} & \textbf{Reference} \\
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+ \midrule
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+ Our CFG Flow Model & 35\% (HMD-AMP) & Independent & 236-291 μg/mL & This work \\
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+ AMPGAN & 15-25\% & In-silico & 100-500 μg/mL & Literature \\
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+ PepGAN & 20-30\% & In-silico & 50-300 μg/mL & Literature \\
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+ LSTM-based & 10-20\% & In-silico & Variable & Literature \\
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+ Random Generation & 5-10\% & In-silico & >500 μg/mL & Baseline \\
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+ \bottomrule
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+ \end{tabular}
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+ \end{table}
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+
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+ \section{Error Analysis}
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+
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+ \subsection{Training Stability}
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+
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+ \begin{table}[h!]
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+ \centering
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+ \caption{Training Stability Metrics}
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+ \begin{tabular}{@{}lcc@{}}
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+ \toprule
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+ \textbf{Issue} & \textbf{Occurrence} & \textbf{Resolution} \\
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+ \midrule
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+ Gradient Explosion & Step 2717-2731 & Reduced learning rate from 1.6e-3 to 8e-4 \\
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+ NaN Loss Values & Epochs 195+ (initial) & Tighter gradient clipping (0.5 vs 1.0) \\
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+ Memory Overflow & None observed & Proper batch size optimization \\
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+ ODE Integration Error & Initial runs & Upgraded to dopri5 from Euler \\
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+ Environment Issues & Setup phase & Conda environment path correction \\
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+ \bottomrule
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+ \end{tabular}
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+ \end{table}
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+
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+ \section{Validation Framework Details}
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+
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+ \subsection{APEX Configuration}
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+
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+ \begin{itemize}
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+ \item \textbf{Models}: Ensemble of 40 predictive models
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+ \item \textbf{Threshold}: 32 μg/mL for AMP classification
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+ \item \textbf{Organisms}: Multi-organism training data
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+ \item \textbf{Method}: MIC prediction based on sequence features
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+ \item \textbf{Output}: Quantitative antimicrobial activity (μg/mL)
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+ \end{itemize}
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+
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+ \subsection{HMD-AMP Configuration}
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+
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+ \begin{itemize}
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+ \item \textbf{Base Model}: ESM-2 (esm2\_t33\_650M\_UR50D)
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+ \item \textbf{Fine-tuning}: AMP-specific neural network (1280→640→320D)
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+ \item \textbf{Classifier}: Deep Forest (Cascade Forest)
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+ \item \textbf{Threshold}: 0.5 probability for binary classification
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+ \item \textbf{Output}: Binary AMP/non-AMP classification with probabilities
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+ \end{itemize}
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+
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+ \end{document}