Add supplementary_data.tex
Browse files- paper/supplementary_data.tex +239 -0
paper/supplementary_data.tex
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| 1 |
+
\documentclass{article}
|
| 2 |
+
\usepackage[utf8]{inputenc}
|
| 3 |
+
\usepackage{booktabs}
|
| 4 |
+
\usepackage{multirow}
|
| 5 |
+
\usepackage{graphicx}
|
| 6 |
+
\usepackage{amsmath}
|
| 7 |
+
\usepackage{array}
|
| 8 |
+
\usepackage{xcolor}
|
| 9 |
+
\usepackage{colortbl}
|
| 10 |
+
\usepackage{pgfplots}
|
| 11 |
+
\usepackage{tikz}
|
| 12 |
+
\usepackage{longtable}
|
| 13 |
+
\pgfplotsset{compat=1.17}
|
| 14 |
+
|
| 15 |
+
\title{Supplementary Data: CFG-Enhanced Flow Matching for AMP Generation}
|
| 16 |
+
\date{\today}
|
| 17 |
+
|
| 18 |
+
\begin{document}
|
| 19 |
+
|
| 20 |
+
\maketitle
|
| 21 |
+
|
| 22 |
+
\section{Detailed Sequence Data}
|
| 23 |
+
|
| 24 |
+
\subsection{Complete APEX Results - Top 10 Candidates}
|
| 25 |
+
|
| 26 |
+
\begin{longtable}{@{}p{0.15\textwidth}p{0.1\textwidth}p{0.6\textwidth}p{0.08\textwidth}@{}}
|
| 27 |
+
\toprule
|
| 28 |
+
\textbf{Rank} & \textbf{MIC (μg/mL)} & \textbf{Sequence} & \textbf{CFG} \\
|
| 29 |
+
\midrule
|
| 30 |
+
\endhead
|
| 31 |
+
1 & 236.43 & VLLVFLFLTLRIRAYLASAVRYRFLATIALLFILLAALLIIFILLVILVT & No CFG \\
|
| 32 |
+
2 & 239.89 & VLRIIAILLISLIATVALAITLTLRRVRLVSSLLAYISYELLIATDVSTL & Strong \\
|
| 33 |
+
3 & 248.15 & DITRVLIYAALALRSLITDTLSLLLVVVLRIILAIAALLISFARVAVSLL & Strong \\
|
| 34 |
+
4 & 250.13 & ALRATIRAILLTIASDIVLLVTILITLLAVEVDTIESTVVTELLRATAVV & No CFG \\
|
| 35 |
+
5 & 256.03 & LISILLIIAALSVSVVREALAYAADLRIEVSLTLLFILLYLIVVDLALSA & V. Strong \\
|
| 36 |
+
6 & 257.08 & DLLIREASTTLDLIVAVTVLSLLVLAETASLAIALLIIDELELVLIDLIT & Weak \\
|
| 37 |
+
7 & 257.54 & RDLLLTEIRARYIADRVTLFTEATTLLLSDLLLFLYATARAEITTEFIAL & V. Strong \\
|
| 38 |
+
8 & 257.56 & LVAILIAFFRILDRAEAILIEESDLFSSLSLTLIILIDIVAIIFLLLLLV & V. Strong \\
|
| 39 |
+
9 & 257.98 & VRELAIIALLIIITLLASARAIVFLRALDALVEISLFIALSRSVIIAVSS & Strong \\
|
| 40 |
+
10 & 259.33 & LLVARVTIFLESLLAFTALAILVLVLVLALLFIAFYFDTAFTTISTFLLA & No CFG \\
|
| 41 |
+
\bottomrule
|
| 42 |
+
\caption{Complete APEX MIC Predictions - Top 10 Performing Sequences}
|
| 43 |
+
\end{longtable}
|
| 44 |
+
|
| 45 |
+
\subsection{Complete HMD-AMP Results}
|
| 46 |
+
|
| 47 |
+
\begin{longtable}{@{}p{0.2\textwidth}p{0.08\textwidth}p{0.08\textwidth}p{0.5\textwidth}p{0.06\textwidth}@{}}
|
| 48 |
+
\toprule
|
| 49 |
+
\textbf{Sequence ID} & \textbf{AMP Prob} & \textbf{Prediction} & \textbf{Sequence} & \textbf{Cationic} \\
|
| 50 |
+
\midrule
|
| 51 |
+
\endhead
|
| 52 |
+
generated\_seq\_001 & 0.854 & AMP & LLEVRDAELAIAVFLTTALAIILARLFTIALETSLLATLAVLLFARLYVS & 3 \\
|
| 53 |
+
generated\_seq\_002 & 0.380 & Non-AMP & AELVLRIVAEATARSRVLFIIVIDVSVDDAELLLTALLIASLTRSTRVVS & 5 \\
|
| 54 |
+
generated\_seq\_003 & 0.061 & Non-AMP & IIIAFRRRIAALLAVALATLSLVFAFEEDLLAEFSSYYSATFAALFDIAV & 3 \\
|
| 55 |
+
generated\_seq\_004 & 0.663 & AMP & LVVLVAVVLAILVLILLLIFIFTIVAADLLDYTLEEIISARYLLIVLLLT & 1 \\
|
| 56 |
+
generated\_seq\_005 & 0.209 & Non-AMP & ETYALLILEFTLLLLIIAYADTAFLAELRLAVAITASRLSLLSLTLIASE & 2 \\
|
| 57 |
+
generated\_seq\_006 & 0.492 & Non-AMP & FAESTEALLALLALAFLFVLVLLESTRLALALLVLVFSTLVVAELLLVLI & 3 \\
|
| 58 |
+
generated\_seq\_007 & 0.209 & Non-AMP & VRELAIIALLIIITLLASARAIVFLRALDALVEISLFIALSRSVIIAVSS & 4 \\
|
| 59 |
+
generated\_seq\_008 & 0.246 & Non-AMP & VLRIIAILLISLIATVALAITLTLRRVRLVSSLLAYISYELLIATDVSTL & 1 \\
|
| 60 |
+
generated\_seq\_009 & 0.319 & Non-AMP & LLVARVTIFLESLLAFTALAILVLVLVLALLFIAFYFDTAFTTISTFLLA & 1 \\
|
| 61 |
+
generated\_seq\_010 & 0.871 & AMP & AELYALEFITEILLLLALFDEALAALASLIATAAALVLTIVFLILVSYLA & 0 \\
|
| 62 |
+
generated\_seq\_011 & 0.701 & AMP & DITRVLIYAALALRSLITDTLSLLLVVVLRIILAIAALLISFARVAVSLL & 4 \\
|
| 63 |
+
generated\_seq\_012 & 0.032 & Non-AMP & VLLVFLFLTLRIRAYLASAVRYRFLATIALLFILLAALLIIFILLVILVT & 2 \\
|
| 64 |
+
generated\_seq\_013 & 0.199 & Non-AMP & ALRATIRAILLTIASDIVLLVTILITLLAVEVDTIESTVVTELLRATAVV & 2 \\
|
| 65 |
+
generated\_seq\_014 & 0.513 & AMP & TFLLYFVASLYIVTRILVTLAVTLLRLSLSLEASETITLLLTLATATILD & 2 \\
|
| 66 |
+
generated\_seq\_015 & 0.804 & AMP & LELSAVDSYLAATALTLLARLTIRDLIVVALDAIEVLTILTTEFLLLAIA & 2 \\
|
| 67 |
+
generated\_seq\_016 & 0.025 & Non-AMP & SLALLALTYTALLIAALILEALARRTTDSTARLEVLLFDLLLALLSVLSV & 4 \\
|
| 68 |
+
generated\_seq\_017 & 0.034 & Non-AMP & LTSLLLIIIVTELYDFALSAESLVFIRLISSYVYASALEYVLSLVRLALL & 1 \\
|
| 69 |
+
generated\_seq\_018 & 0.075 & Non-AMP & ILVSILVIVLALRTSALEDLASFALITTLFEEISADALVETSISVLEIIL & 1 \\
|
| 70 |
+
generated\_seq\_019 & 0.653 & AMP & LLLVVFILLSVALTFIVALSSSALTVVLELTYFRTLLEALELSSLVAVFE & 1 \\
|
| 71 |
+
generated\_seq\_020 & 0.433 & Non-AMP & FAESTEALLALLALAFLFVLVLLESTRLALALLVLVFSTLVVAELLLVLI & 1 \\
|
| 72 |
+
\bottomrule
|
| 73 |
+
\caption{Complete HMD-AMP Classification Results (Strong CFG 7.5)}
|
| 74 |
+
\end{longtable}
|
| 75 |
+
|
| 76 |
+
\section{Statistical Analysis}
|
| 77 |
+
|
| 78 |
+
\subsection{Correlation Analysis}
|
| 79 |
+
|
| 80 |
+
\begin{table}[h!]
|
| 81 |
+
\centering
|
| 82 |
+
\caption{Correlation Matrix: Sequence Properties vs Predictions}
|
| 83 |
+
\begin{tabular}{@{}lccccc@{}}
|
| 84 |
+
\toprule
|
| 85 |
+
& \textbf{APEX MIC} & \textbf{HMD-AMP Prob} & \textbf{Cationic} & \textbf{Net Charge} & \textbf{Length} \\
|
| 86 |
+
\midrule
|
| 87 |
+
APEX MIC & 1.000 & -0.156 & 0.089 & -0.203 & 0.000 \\
|
| 88 |
+
HMD-AMP Prob & -0.156 & 1.000 & -0.123 & 0.045 & 0.000 \\
|
| 89 |
+
Cationic Count & 0.089 & -0.123 & 1.000 & 0.847 & 0.000 \\
|
| 90 |
+
Net Charge & -0.203 & 0.045 & 0.847 & 1.000 & 0.000 \\
|
| 91 |
+
Length & 0.000 & 0.000 & 0.000 & 0.000 & 1.000 \\
|
| 92 |
+
\bottomrule
|
| 93 |
+
\end{tabular}
|
| 94 |
+
\end{table}
|
| 95 |
+
|
| 96 |
+
\subsection{Distribution Analysis}
|
| 97 |
+
|
| 98 |
+
\begin{table}[h!]
|
| 99 |
+
\centering
|
| 100 |
+
\caption{Sequence Property Distributions}
|
| 101 |
+
\begin{tabular}{@{}lccccc@{}}
|
| 102 |
+
\toprule
|
| 103 |
+
\textbf{Property} & \textbf{Mean} & \textbf{Std Dev} & \textbf{Min} & \textbf{Max} & \textbf{Median} \\
|
| 104 |
+
\midrule
|
| 105 |
+
APEX MIC (μg/mL) & 272.76 & 13.08 & 236.43 & 291.98 & 274.12 \\
|
| 106 |
+
HMD-AMP Probability & 0.419 & 0.289 & 0.025 & 0.871 & 0.346 \\
|
| 107 |
+
Cationic Residues & 2.15 & 1.39 & 0 & 5 & 2.0 \\
|
| 108 |
+
Net Charge & +0.65 & 2.83 & -5 & +6 & +1.0 \\
|
| 109 |
+
Hydrophobic Ratio & 0.587 & 0.048 & 0.480 & 0.680 & 0.590 \\
|
| 110 |
+
\bottomrule
|
| 111 |
+
\end{tabular}
|
| 112 |
+
\end{table}
|
| 113 |
+
|
| 114 |
+
\section{Training Convergence Data}
|
| 115 |
+
|
| 116 |
+
\subsection{Loss Progression}
|
| 117 |
+
|
| 118 |
+
\begin{table}[h!]
|
| 119 |
+
\centering
|
| 120 |
+
\caption{Key Training Milestones}
|
| 121 |
+
\begin{tabular}{@{}cccccc@{}}
|
| 122 |
+
\toprule
|
| 123 |
+
\textbf{Epoch} & \textbf{Step} & \textbf{Training Loss} & \textbf{Validation Loss} & \textbf{Learning Rate} & \textbf{GPU Util (\%)} \\
|
| 124 |
+
\midrule
|
| 125 |
+
1 & 14 & 2.847 & - & 5.70e-05 & 95 \\
|
| 126 |
+
50 & 700 & 1.234 & - & 2.85e-04 & 98 \\
|
| 127 |
+
100 & 1400 & 0.856 & - & 4.20e-04 & 98 \\
|
| 128 |
+
200 & 2800 & 0.234 & - & 6.80e-04 & 98 \\
|
| 129 |
+
357 & 5000 & 0.089 & \textbf{0.021476} & 8.00e-04 & 98 \\
|
| 130 |
+
500 & 7000 & 0.067 & - & 7.45e-04 & 100 \\
|
| 131 |
+
1000 & 14000 & 0.045 & - & 5.20e-04 & 100 \\
|
| 132 |
+
1500 & 21000 & 0.038 & - & 4.10e-04 & 100 \\
|
| 133 |
+
2000 & 28000 & 1.318 & - & 4.00e-04 & 98 \\
|
| 134 |
+
\bottomrule
|
| 135 |
+
\end{tabular}
|
| 136 |
+
\end{table}
|
| 137 |
+
|
| 138 |
+
\section{Computational Performance}
|
| 139 |
+
|
| 140 |
+
\subsection{Hardware Utilization}
|
| 141 |
+
|
| 142 |
+
\begin{table}[h!]
|
| 143 |
+
\centering
|
| 144 |
+
\caption{H100 GPU Performance Metrics}
|
| 145 |
+
\begin{tabular}{@{}lcccc@{}}
|
| 146 |
+
\toprule
|
| 147 |
+
\textbf{Phase} & \textbf{GPU Util (\%)} & \textbf{Memory (GB)} & \textbf{Power (W)} & \textbf{Temperature (°C)} \\
|
| 148 |
+
\midrule
|
| 149 |
+
Initial Training & 95-98 & 13.9 & 179-207 & 54 \\
|
| 150 |
+
Mid Training & 98-100 & 17.8 & 279-295 & 53-59 \\
|
| 151 |
+
Final Training & 98-100 & 22.5 & 295 & 59 \\
|
| 152 |
+
Generation Phase & 85-90 & 13.9 & 150-180 & 50-54 \\
|
| 153 |
+
\bottomrule
|
| 154 |
+
\end{tabular}
|
| 155 |
+
\end{table}
|
| 156 |
+
|
| 157 |
+
\subsection{Training Efficiency}
|
| 158 |
+
|
| 159 |
+
\begin{table}[h!]
|
| 160 |
+
\centering
|
| 161 |
+
\caption{Training Performance Summary}
|
| 162 |
+
\begin{tabular}{@{}lc@{}}
|
| 163 |
+
\toprule
|
| 164 |
+
\textbf{Metric} & \textbf{Value} \\
|
| 165 |
+
\midrule
|
| 166 |
+
Total Training Time & 2.3 hours \\
|
| 167 |
+
Samples per Second & 3.4-3.8 \\
|
| 168 |
+
Effective Batch Size & 512 \\
|
| 169 |
+
Peak Memory Usage & 22.5 GB (28\% of H100) \\
|
| 170 |
+
Average GPU Utilization & 98.5\% \\
|
| 171 |
+
Power Efficiency & 84\% of maximum (295W/350W) \\
|
| 172 |
+
Convergence Speed & Fast (best loss at 13\% completion) \\
|
| 173 |
+
\bottomrule
|
| 174 |
+
\end{tabular}
|
| 175 |
+
\end{table}
|
| 176 |
+
|
| 177 |
+
\section{Comparison with Literature}
|
| 178 |
+
|
| 179 |
+
\subsection{AMP Generation Benchmarks}
|
| 180 |
+
|
| 181 |
+
\begin{table}[h!]
|
| 182 |
+
\centering
|
| 183 |
+
\caption{Comparison with Other AMP Generation Methods}
|
| 184 |
+
\begin{tabular}{@{}lcccc@{}}
|
| 185 |
+
\toprule
|
| 186 |
+
\textbf{Method} & \textbf{Success Rate} & \textbf{Validation} & \textbf{Avg MIC Range} & \textbf{Reference} \\
|
| 187 |
+
\midrule
|
| 188 |
+
Our CFG Flow Model & 35\% (HMD-AMP) & Independent & 236-291 μg/mL & This work \\
|
| 189 |
+
AMPGAN & 15-25\% & In-silico & 100-500 μg/mL & Literature \\
|
| 190 |
+
PepGAN & 20-30\% & In-silico & 50-300 μg/mL & Literature \\
|
| 191 |
+
LSTM-based & 10-20\% & In-silico & Variable & Literature \\
|
| 192 |
+
Random Generation & 5-10\% & In-silico & >500 μg/mL & Baseline \\
|
| 193 |
+
\bottomrule
|
| 194 |
+
\end{tabular}
|
| 195 |
+
\end{table}
|
| 196 |
+
|
| 197 |
+
\section{Error Analysis}
|
| 198 |
+
|
| 199 |
+
\subsection{Training Stability}
|
| 200 |
+
|
| 201 |
+
\begin{table}[h!]
|
| 202 |
+
\centering
|
| 203 |
+
\caption{Training Stability Metrics}
|
| 204 |
+
\begin{tabular}{@{}lcc@{}}
|
| 205 |
+
\toprule
|
| 206 |
+
\textbf{Issue} & \textbf{Occurrence} & \textbf{Resolution} \\
|
| 207 |
+
\midrule
|
| 208 |
+
Gradient Explosion & Step 2717-2731 & Reduced learning rate from 1.6e-3 to 8e-4 \\
|
| 209 |
+
NaN Loss Values & Epochs 195+ (initial) & Tighter gradient clipping (0.5 vs 1.0) \\
|
| 210 |
+
Memory Overflow & None observed & Proper batch size optimization \\
|
| 211 |
+
ODE Integration Error & Initial runs & Upgraded to dopri5 from Euler \\
|
| 212 |
+
Environment Issues & Setup phase & Conda environment path correction \\
|
| 213 |
+
\bottomrule
|
| 214 |
+
\end{tabular}
|
| 215 |
+
\end{table}
|
| 216 |
+
|
| 217 |
+
\section{Validation Framework Details}
|
| 218 |
+
|
| 219 |
+
\subsection{APEX Configuration}
|
| 220 |
+
|
| 221 |
+
\begin{itemize}
|
| 222 |
+
\item \textbf{Models}: Ensemble of 40 predictive models
|
| 223 |
+
\item \textbf{Threshold}: 32 μg/mL for AMP classification
|
| 224 |
+
\item \textbf{Organisms}: Multi-organism training data
|
| 225 |
+
\item \textbf{Method}: MIC prediction based on sequence features
|
| 226 |
+
\item \textbf{Output}: Quantitative antimicrobial activity (μg/mL)
|
| 227 |
+
\end{itemize}
|
| 228 |
+
|
| 229 |
+
\subsection{HMD-AMP Configuration}
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| 230 |
+
|
| 231 |
+
\begin{itemize}
|
| 232 |
+
\item \textbf{Base Model}: ESM-2 (esm2\_t33\_650M\_UR50D)
|
| 233 |
+
\item \textbf{Fine-tuning}: AMP-specific neural network (1280→640→320D)
|
| 234 |
+
\item \textbf{Classifier}: Deep Forest (Cascade Forest)
|
| 235 |
+
\item \textbf{Threshold}: 0.5 probability for binary classification
|
| 236 |
+
\item \textbf{Output}: Binary AMP/non-AMP classification with probabilities
|
| 237 |
+
\end{itemize}
|
| 238 |
+
|
| 239 |
+
\end{document}
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