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Update app.py
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app.py
CHANGED
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@@ -1,86 +1,16 @@
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from shiny import render
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from shiny.express import input, ui
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from datasets import load_dataset
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import pandas as pd
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from pathlib import Path
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import matplotlib
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import numpy as np
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import gradio as gr
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from shiny.express import input, output, render, ui
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############################################################# 2D Line Plot ########################################################
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### dvq stuff, obvs this will just be an import in the final version
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from typing import Dict, Optional
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from collections import namedtuple
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import numpy as np
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import matplotlib.pyplot as plt
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import matplotlib.style as mplstyle
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from pathlib import Path
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from shiny import render
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from shiny.express import input, ui
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import pandas as pd
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from pathlib import Path
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import matplotlib.pyplot as plt
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import numpy as np
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import pandas as pd
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from scipy.interpolate import interp1d
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'C': np.array([0.8660254037844386, 0.5]),
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'N': np.array([0, 0])
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}
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# coordinates for x+iy
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Coord = namedtuple("Coord", ["x","y"])
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# coordinates for a CGR encoding
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CGRCoords = namedtuple("CGRCoords", ["N","x","y"])
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# coordinates for each nucleotide in the 2d-plane
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DEFAULT_COORDS = dict(A=Coord(1,1),C=Coord(-1,1),G=Coord(-1,-1),T=Coord(1,-1))
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# Function to convert a DNA sequence to a list of coordinates
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def _dna_to_coordinates(dna_sequence, mapping):
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dna_sequence = dna_sequence.upper()
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coordinates = np.array([mapping.get(nucleotide, mapping['N']) for nucleotide in dna_sequence])
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return coordinates
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# Function to create the cumulative sum of a list of coordinates
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def _get_cumulative_coords(mapped_coords):
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cumulative_coords = np.cumsum(mapped_coords, axis=0)
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return cumulative_coords
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# Function to take a list of DNA sequences and plot them in a single figure
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def plot_2d_sequences(dna_sequences, mapping=mapping_easy, single_sequence=False):
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fig, ax = plt.subplots()
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if single_sequence:
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dna_sequences = [dna_sequences]
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for dna_sequence in dna_sequences:
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mapped_coords = _dna_to_coordinates(dna_sequence, mapping)
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cumulative_coords = _get_cumulative_coords(mapped_coords)
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ax.plot(*cumulative_coords.T)
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return fig
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# Function to plot a comparison of DNA sequences
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def plot_2d_comparison(dna_sequences_grouped, labels, mapping=mapping_easy):
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fig, ax = plt.subplots()
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colors = plt.cm.rainbow(np.linspace(0, 1, len(dna_sequences_grouped)))
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for count, (dna_sequences, color) in enumerate(zip(dna_sequences_grouped, colors)):
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for dna_sequence in dna_sequences:
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mapped_coords = _dna_to_coordinates(dna_sequence, mapping)
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cumulative_coords = _get_cumulative_coords(mapped_coords)
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ax.plot(*cumulative_coords.T, color=color, label=labels[count])
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# Only show unique labels in the legend
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handles, labels = ax.get_legend_handles_labels()
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by_label = dict(zip(labels, handles))
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ax.legend(by_label.values(), by_label.keys())
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return fig
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############################################################# Virus Dataset ########################################################
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@@ -94,1140 +24,224 @@ def filter_and_select(group):
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if len(group) >= 3:
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return group.head(3)
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############################################################# Wens Method ########################################################
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import numpy as np
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WEIGHTS = {'0100': 1/6, '0101': 2/6, '1100' : 3/6, '0110':3/6, '1101': 4/6, '1110': 5/6,'0111':5/6, '1111': 6/6}
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LOWEST_LENGTH = 5000
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def _get_subsequences(sequence):
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return {nuc: [i+1 for i, x in enumerate(sequence) if x == nuc] for nuc in 'ACTG'}
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def _calculate_coordinates_fixed(subsequence, L=LOWEST_LENGTH):
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return [((2 * np.pi / (L - 1)) * (K-1), np.sqrt((2 * np.pi / (L - 1)) * (K-1))) for K in subsequence]
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def _calculate_weighting_full(sequence, WEIGHTS, L=LOWEST_LENGTH, E=0.0375):
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weightings = [0]
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for i in range(1, len(sequence) - 1):
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if i < len(sequence) - 2:
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subsequence = sequence[i-1:i+3]
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comparison_pattern = f"{'1' if subsequence[0] == subsequence[1] else '0'}1{'1' if subsequence[2] == subsequence[1] else '0'}{'1' if subsequence[3] == subsequence[1] else '0'}"
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weight = WEIGHTS.get(comparison_pattern, 0)
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weight = weight * E if i > L else weight
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else:
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weight = 0
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weightings.append(weight)
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weightings.append(0)
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return weightings
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def _centre_of_mass(polar_coordinates, weightings):
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x, y = _calculate_standard_coordinates(polar_coordinates)
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return sum(weightings[i] * ((x[i] - (x[i]*weightings[i]))**2 + (y[i] - y[i]*weightings[i])**2) for i in range(len(x)))
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def _normalised_moment_of_inertia(polar_coordinates, weightings):
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moment = _centre_of_mass(polar_coordinates, weightings)
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return np.sqrt(moment / sum(weightings))
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def _calculate_standard_coordinates(polar_coordinates):
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return [rho * np.cos(theta) for theta, rho in polar_coordinates], [rho * np.sin(theta) for theta, rho in polar_coordinates]
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def _moments_of_inertia(polar_coordinates, weightings):
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return [_normalised_moment_of_inertia(indices, weightings) for subsequence, indices in polar_coordinates.items()]
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def moment_of_inertia(sequence, WEIGHTS, L=5000, E=0.0375):
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subsequences = _get_subsequences(sequence)
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polar_coordinates = {subsequence: _calculate_coordinates_fixed(indices, len(sequence)) for subsequence, indices in subsequences.items()}
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weightings = _calculate_weighting_full(sequence, WEIGHTS, L=L, E=E)
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return _moments_of_inertia(polar_coordinates, weightings)
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def similarity_wen(sequence1, sequence2, WEIGHTS, L=5000, E=0.0375):
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L = min(len(sequence1), len(sequence2))
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inertia1 = moment_of_inertia(sequence1, WEIGHTS, L=L, E=E)
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inertia2 = moment_of_inertia(sequence2, WEIGHTS, L=L, E=E)
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similarity = np.sqrt(sum((x - y)**2 for x, y in zip(inertia1, inertia2)))
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return similarity
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def heatmap(data, row_labels, col_labels, ax=None,
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cbar_kw=None, cbarlabel="", **kwargs):
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"""
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Create a heatmap from a numpy array and two lists of labels.
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Parameters
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----------
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data
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A 2D numpy array of shape (M, N).
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row_labels
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A list or array of length M with the labels for the rows.
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col_labels
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A list or array of length N with the labels for the columns.
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ax
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A `matplotlib.axes.Axes` instance to which the heatmap is plotted. If
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not provided, use current axes or create a new one. Optional.
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cbar_kw
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A dictionary with arguments to `matplotlib.Figure.colorbar`. Optional.
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cbarlabel
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The label for the colorbar. Optional.
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**kwargs
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All other arguments are forwarded to `imshow`.
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"""
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if ax is None:
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ax = plt.gca()
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if cbar_kw is None:
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cbar_kw = {}
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# Plot the heatmap
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im = ax.imshow(data, **kwargs)
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# Create colorbar
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cbar = ax.figure.colorbar(im, ax=ax, **cbar_kw)
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cbar.ax.set_ylabel(cbarlabel, rotation=-90, va="bottom")
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# Show all ticks and label them with the respective list entries.
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ax.set_xticks(np.arange(data.shape[1]), labels=col_labels)
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ax.set_yticks(np.arange(data.shape[0]), labels=row_labels)
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# Let the horizontal axes labeling appear on top.
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ax.tick_params(top=True, bottom=False,
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labeltop=True, labelbottom=False)
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# Rotate the tick labels and set their alignment.
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plt.setp(ax.get_xticklabels(), rotation=-30, ha="right",
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rotation_mode="anchor")
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# Turn spines off and create white grid.
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ax.spines[:].set_visible(False)
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ax.set_xticks(np.arange(data.shape[1]+1)-.5, minor=True)
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ax.set_yticks(np.arange(data.shape[0]+1)-.5, minor=True)
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ax.grid(which="minor", color="w", linestyle='-', linewidth=3)
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ax.tick_params(which="minor", bottom=False, left=False)
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return im, cbar
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def annotate_heatmap(im, data=None, valfmt="{x:.2f}",
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textcolors=("black", "white"),
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threshold=None, **textkw):
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"""
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A function to annotate a heatmap.
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Parameters
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----------
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im
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The AxesImage to be labeled.
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data
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Data used to annotate. If None, the image's data is used. Optional.
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valfmt
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The format of the annotations inside the heatmap. This should either
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use the string format method, e.g. "$ {x:.2f}", or be a
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`matplotlib.ticker.Formatter`. Optional.
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textcolors
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A pair of colors. The first is used for values below a threshold,
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the second for those above. Optional.
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threshold
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Value in data units according to which the colors from textcolors are
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applied. If None (the default) uses the middle of the colormap as
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separation. Optional.
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**kwargs
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All other arguments are forwarded to each call to `text` used to create
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the text labels.
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"""
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if not isinstance(data, (list, np.ndarray)):
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data = im.get_array()
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# Normalize the threshold to the images color range.
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if threshold is not None:
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threshold = im.norm(threshold)
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else:
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threshold = im.norm(data.max())/2.
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# Set default alignment to center, but allow it to be
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# overwritten by textkw.
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kw = dict(horizontalalignment="center",
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verticalalignment="center")
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kw.update(textkw)
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# Get the formatter in case a string is supplied
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if isinstance(valfmt, str):
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valfmt = matplotlib.ticker.StrMethodFormatter(valfmt)
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# Loop over the data and create a `Text` for each "pixel".
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# Change the text's color depending on the data.
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texts = []
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for i in range(data.shape[0]):
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for j in range(data.shape[1]):
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kw.update(color=textcolors[int(im.norm(data[i, j]) > threshold)])
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text = im.axes.text(j, i, valfmt(data[i, j], None), **kw)
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texts.append(text)
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return texts
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def wens_method_heatmap(df, virus_species):
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# Create a dataframe to store the similarity values
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similarity_df = pd.DataFrame(index=virus_species, columns=virus_species)
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# Fill the dataframe with similarity values
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for virus1 in virus_species:
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for virus2 in virus_species:
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if virus1 == virus2:
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sequence1 = df[df['Organism_Name'] == virus1]['Sequence'].values[0]
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sequence2 = df[df['Organism_Name'] == virus2]['Sequence'].values[1]
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similarity = similarity_wen(sequence1, sequence2, WEIGHTS)
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similarity_df.loc[virus1, virus2] = similarity
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else:
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sequence1 = df[df['Organism_Name'] == virus1]['Sequence'].values[0]
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sequence2 = df[df['Organism_Name'] == virus2]['Sequence'].values[0]
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similarity = similarity_wen(sequence1, sequence2, WEIGHTS)
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similarity_df.loc[virus1, virus2] = similarity
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similarity_df = similarity_df.apply(pd.to_numeric)
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# Optional: Handle NaN values if your similarity computation might result in them
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# similarity_df.fillna(0, inplace=True)
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fig, ax = plt.subplots()
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# Plotting
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im = ax.imshow(similarity_df, cmap="YlGn")
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ax.set_xticks(np.arange(len(virus_species)), labels=virus_species)
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ax.set_yticks(np.arange(len(virus_species)), labels=virus_species)
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plt.setp(ax.get_xticklabels(), rotation=45, ha="right", rotation_mode="anchor")
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cbar = ax.figure.colorbar(im, ax=ax)
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cbar.ax.set_ylabel("Similarity", rotation=-90, va="bottom")
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return fig
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############################################################# ColorSquare ########################################################
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import math
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import numpy as np
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import matplotlib.pyplot as plt
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from matplotlib.colors import ListedColormap
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import pandas as pd
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def _fill_spiral(matrix, seq_colors, k):
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left, top, right, bottom = 0, 0, k-1, k-1
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index = 0
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while left <= right and top <= bottom:
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for i in range(left, right + 1): # Top row
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if index < len(seq_colors):
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matrix[top][i] = seq_colors[index]
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index += 1
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top += 1
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for i in range(top, bottom + 1): # Right column
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if index < len(seq_colors):
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matrix[i][right] = seq_colors[index]
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index += 1
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right -= 1
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for i in range(right, left - 1, -1): # Bottom row
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if index < len(seq_colors):
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matrix[bottom][i] = seq_colors[index]
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index += 1
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bottom -= 1
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for i in range(bottom, top - 1, -1): # Left column
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if index < len(seq_colors):
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matrix[i][left] = seq_colors[index]
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index += 1
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left += 1
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def _generate_color_square(sequence,virus, save=False, count=0, label=None):
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# Define the sequence and corresponding colors with indices
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colors = {'a': 0, 't': 1, 'c': 2, 'g': 3, 'n': 4} # Assign indices to each color
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seq_colors = [colors[char] for char in sequence.lower()] # Map the sequence to color indices
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# Calculate k (size of the square)
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k = math.ceil(math.sqrt(len(sequence)))
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# Initialize a k x k matrix filled with the index for 'white'
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matrix = np.full((k, k), colors['n'], dtype=int)
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# Fill the matrix in a clockwise spiral
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_fill_spiral(matrix, seq_colors, k)
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# Define a custom color map for plotting
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cmap = ListedColormap(['red', 'green', 'yellow', 'blue', 'white'])
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# Plot the matrix
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plt.figure(figsize=(5, 5))
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plt.imshow(matrix, cmap=cmap, interpolation='nearest')
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if label:
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plt.title(label)
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plt.axis('off') # Hide the axes
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if save:
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plt.savefig(f'color_square_{virus}_{count}.png', dpi=300, bbox_inches='tight')
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# plt.show()
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| 363 |
-
def plot_color_square(df, virus_species):
|
| 364 |
-
ncols = 3
|
| 365 |
-
nrows = len(virus_species)
|
| 366 |
-
fig, axeses = plt.subplots(
|
| 367 |
-
nrows=nrows,
|
| 368 |
-
ncols=ncols,
|
| 369 |
-
squeeze=False,
|
| 370 |
-
)
|
| 371 |
-
for i in range(0, ncols * nrows):
|
| 372 |
-
row = i // ncols
|
| 373 |
-
col = i % ncols
|
| 374 |
-
axes = axeses[row, col]
|
| 375 |
-
data = df[i]
|
| 376 |
-
virus = virus_species[row]
|
| 377 |
-
# Define the sequence and corresponding colors with indices
|
| 378 |
-
colors = {'a': 0, 't': 1, 'c': 2, 'g': 3, 'n': 4}
|
| 379 |
-
# remove all non-nucleotide characters
|
| 380 |
-
data = ''.join([char for char in data.lower() if char in 'atcgn'])
|
| 381 |
-
# Assign indices to each color
|
| 382 |
-
seq_colors = [colors[char] for char in data.lower()] # Map the sequence to color indices
|
| 383 |
-
|
| 384 |
-
# Calculate k (size of the square)
|
| 385 |
-
k = math.ceil(math.sqrt(len(data)))
|
| 386 |
-
|
| 387 |
-
# Initialize a k x k matrix filled with the index for 'white'
|
| 388 |
-
matrix = np.full((k, k), colors['n'], dtype=int)
|
| 389 |
-
|
| 390 |
-
# Fill the matrix in a clockwise spiral
|
| 391 |
-
_fill_spiral(matrix, seq_colors, k)
|
| 392 |
-
|
| 393 |
-
# Define a custom color map for plotting
|
| 394 |
-
cmap = ListedColormap(['red', 'green', 'yellow', 'blue', 'white'])
|
| 395 |
-
axes.imshow(matrix, cmap=cmap, interpolation='nearest')
|
| 396 |
-
axes.set_title(virus)
|
| 397 |
-
return fig
|
| 398 |
-
|
| 399 |
-
|
| 400 |
-
|
| 401 |
-
def generate_color_square(sequence,virus, multi=False, save=False, label=None):
|
| 402 |
-
if multi:
|
| 403 |
-
for i,seq in enumerate(sequence):
|
| 404 |
-
_generate_color_square(seq, virus,save, i, label[i] if label else None)
|
| 405 |
-
else:
|
| 406 |
-
_generate_color_square(sequence, save, label=label)
|
| 407 |
-
|
| 408 |
-
|
| 409 |
-
############################################################# FCGR ########################################################
|
| 410 |
-
|
| 411 |
-
from typing import Dict, Optional
|
| 412 |
-
from collections import namedtuple
|
| 413 |
-
|
| 414 |
-
# coordinates for x+iy
|
| 415 |
-
Coord = namedtuple("Coord", ["x","y"])
|
| 416 |
-
|
| 417 |
-
# coordinates for a CGR encoding
|
| 418 |
-
CGRCoords = namedtuple("CGRCoords", ["N","x","y"])
|
| 419 |
-
|
| 420 |
-
# coordinates for each nucleotide in the 2d-plane
|
| 421 |
-
DEFAULT_COORDS = dict(A=Coord(1,1),C=Coord(-1,1),G=Coord(-1,-1),T=Coord(1,-1))
|
| 422 |
-
|
| 423 |
-
class CGR:
|
| 424 |
-
"Chaos Game Representation for DNA"
|
| 425 |
-
def __init__(self, coords: Optional[Dict[chr,tuple]]=None):
|
| 426 |
-
self.nucleotide_coords = DEFAULT_COORDS if coords is None else coords
|
| 427 |
-
self.cgr_coords = CGRCoords(0,0,0)
|
| 428 |
-
|
| 429 |
-
def nucleotide_by_coords(self,x,y):
|
| 430 |
-
"Get nucleotide by coordinates (x,y)"
|
| 431 |
-
# filter nucleotide by coordinates
|
| 432 |
-
filtered = dict(filter(lambda item: item[1] == Coord(x,y), self.nucleotide_coords.items()))
|
| 433 |
-
|
| 434 |
-
return list(filtered.keys())[0]
|
| 435 |
-
|
| 436 |
-
def forward(self, nucleotide: str):
|
| 437 |
-
"Compute next CGR coordinates"
|
| 438 |
-
x = (self.cgr_coords.x + self.nucleotide_coords.get(nucleotide).x)/2
|
| 439 |
-
y = (self.cgr_coords.y + self.nucleotide_coords.get(nucleotide).y)/2
|
| 440 |
-
|
| 441 |
-
# update cgr_coords
|
| 442 |
-
self.cgr_coords = CGRCoords(self.cgr_coords.N+1,x,y)
|
| 443 |
-
|
| 444 |
-
def backward(self,):
|
| 445 |
-
"Compute last CGR coordinates. Current nucleotide can be inferred from (x,y)"
|
| 446 |
-
# get current nucleotide based on coordinates
|
| 447 |
-
n_x,n_y = self.coords_current_nucleotide()
|
| 448 |
-
nucleotide = self.nucleotide_by_coords(n_x,n_y)
|
| 449 |
-
|
| 450 |
-
# update coordinates to the previous one
|
| 451 |
-
x = 2*self.cgr_coords.x - n_x
|
| 452 |
-
y = 2*self.cgr_coords.y - n_y
|
| 453 |
-
|
| 454 |
-
# update cgr_coords
|
| 455 |
-
self.cgr_coords = CGRCoords(self.cgr_coords.N-1,x,y)
|
| 456 |
-
|
| 457 |
-
return nucleotide
|
| 458 |
-
|
| 459 |
-
def coords_current_nucleotide(self,):
|
| 460 |
-
x = 1 if self.cgr_coords.x>0 else -1
|
| 461 |
-
y = 1 if self.cgr_coords.y>0 else -1
|
| 462 |
-
return x,y
|
| 463 |
-
|
| 464 |
-
def encode(self, sequence: str):
|
| 465 |
-
"From DNA sequence to CGR"
|
| 466 |
-
# reset starting position to (0,0,0)
|
| 467 |
-
self.reset_coords()
|
| 468 |
-
for nucleotide in sequence:
|
| 469 |
-
self.forward(nucleotide)
|
| 470 |
-
return self.cgr_coords
|
| 471 |
-
|
| 472 |
-
def reset_coords(self,):
|
| 473 |
-
self.cgr_coords = CGRCoords(0,0,0)
|
| 474 |
-
|
| 475 |
-
def decode(self, N:int, x:int, y:int)->str:
|
| 476 |
-
"From CGR to DNA sequence"
|
| 477 |
-
self.cgr_coords = CGRCoords(N,x,y)
|
| 478 |
-
|
| 479 |
-
# decoded sequence
|
| 480 |
-
sequence = []
|
| 481 |
-
|
| 482 |
-
# Recover the entire genome
|
| 483 |
-
while self.cgr_coords.N>0:
|
| 484 |
-
nucleotide = self.backward()
|
| 485 |
-
sequence.append(nucleotide)
|
| 486 |
-
return "".join(sequence[::-1])
|
| 487 |
-
|
| 488 |
-
|
| 489 |
-
from itertools import product
|
| 490 |
-
from collections import defaultdict
|
| 491 |
-
import numpy as np
|
| 492 |
-
|
| 493 |
-
class FCGR(CGR):
|
| 494 |
-
"""Frequency matrix CGR
|
| 495 |
-
an (2**k x 2**k) 2D representation will be created for a
|
| 496 |
-
n-long sequence.
|
| 497 |
-
- k represents the k-mer.
|
| 498 |
-
- 2**k x 2**k = 4**k the total number of k-mers (sequences of length k)
|
| 499 |
-
- pixel value correspond to the value of the frequency for each k-mer
|
| 500 |
-
"""
|
| 501 |
-
|
| 502 |
-
def __init__(self, k: int,):
|
| 503 |
-
super().__init__()
|
| 504 |
-
self.k = k # k-mer representation
|
| 505 |
-
self.kmers = list("".join(kmer) for kmer in product("ACGT", repeat=self.k))
|
| 506 |
-
self.kmer2pixel = self.kmer2pixel_position()
|
| 507 |
-
|
| 508 |
-
def __call__(self, sequence: str):
|
| 509 |
-
"Given a DNA sequence, returns an array with his frequencies in the same order as FCGR"
|
| 510 |
-
self.count_kmers(sequence)
|
| 511 |
-
|
| 512 |
-
# Create an empty array to save the FCGR values
|
| 513 |
-
array_size = int(2**self.k)
|
| 514 |
-
freq_matrix = np.zeros((array_size,array_size))
|
| 515 |
-
|
| 516 |
-
# Assign frequency to each box in the matrix
|
| 517 |
-
for kmer, freq in self.freq_kmer.items():
|
| 518 |
-
pos_x, pos_y = self.kmer2pixel[kmer]
|
| 519 |
-
freq_matrix[int(pos_x)-1,int(pos_y)-1] = freq
|
| 520 |
-
return freq_matrix
|
| 521 |
-
|
| 522 |
-
def count_kmer(self, kmer):
|
| 523 |
-
if "N" not in kmer:
|
| 524 |
-
self.freq_kmer[kmer] += 1
|
| 525 |
-
|
| 526 |
-
def count_kmers(self, sequence: str):
|
| 527 |
-
self.freq_kmer = defaultdict(int)
|
| 528 |
-
# representativity of kmers
|
| 529 |
-
last_j = len(sequence) - self.k + 1
|
| 530 |
-
kmers = (sequence[i:(i+self.k)] for i in range(last_j))
|
| 531 |
-
# count kmers in a dictionary
|
| 532 |
-
list(self.count_kmer(kmer) for kmer in kmers)
|
| 533 |
-
|
| 534 |
-
def kmer_probabilities(self, sequence: str):
|
| 535 |
-
self.probabilities = defaultdict(float)
|
| 536 |
-
N=len(sequence)
|
| 537 |
-
for key, value in self.freq_kmer.items():
|
| 538 |
-
self.probabilities[key] = float(value) / (N - self.k + 1)
|
| 539 |
-
|
| 540 |
-
def pixel_position(self, kmer: str):
|
| 541 |
-
"Get pixel position in the FCGR matrix for a k-mer"
|
| 542 |
-
|
| 543 |
-
coords = self.encode(kmer)
|
| 544 |
-
N,x,y = coords.N, coords.x, coords.y
|
| 545 |
-
|
| 546 |
-
# Coordinates from [-1,1]² to [1,2**k]²
|
| 547 |
-
np_coords = np.array([(x + 1)/2, (y + 1)/2]) # move coordinates from [-1,1]² to [0,1]²
|
| 548 |
-
np_coords *= 2**self.k # rescale coordinates from [0,1]² to [0,2**k]²
|
| 549 |
-
x,y = np.ceil(np_coords) # round to upper integer
|
| 550 |
-
|
| 551 |
-
# Turn coordinates (cx,cy) into pixel (px,py) position
|
| 552 |
-
# px = 2**k-cy+1, py = cx
|
| 553 |
-
return 2**self.k-int(y)+1, int(x)
|
| 554 |
-
|
| 555 |
-
def kmer2pixel_position(self,):
|
| 556 |
-
kmer2pixel = dict()
|
| 557 |
-
for kmer in self.kmers:
|
| 558 |
-
kmer2pixel[kmer] = self.pixel_position(kmer)
|
| 559 |
-
return kmer2pixel
|
| 560 |
-
|
| 561 |
-
|
| 562 |
-
from tqdm import tqdm
|
| 563 |
-
from pathlib import Path
|
| 564 |
-
|
| 565 |
-
import numpy as np
|
| 566 |
-
|
| 567 |
-
|
| 568 |
-
class GenerateFCGR:
|
| 569 |
-
def __init__(self, kmer: int = 5, ):
|
| 570 |
-
self.kmer = kmer
|
| 571 |
-
self.fcgr = FCGR(kmer)
|
| 572 |
-
self.counter = 0 # count number of time a sequence is converted to fcgr
|
| 573 |
-
|
| 574 |
-
|
| 575 |
-
def __call__(self, list_fasta,):
|
| 576 |
-
|
| 577 |
-
for fasta in tqdm(list_fasta, desc="Generating FCGR"):
|
| 578 |
-
self.from_fasta(fasta)
|
| 579 |
-
|
| 580 |
-
|
| 581 |
-
|
| 582 |
-
|
| 583 |
-
def from_seq(self, seq: str):
|
| 584 |
-
"Get FCGR from a sequence"
|
| 585 |
-
seq = self.preprocessing(seq)
|
| 586 |
-
chaos = self.fcgr(seq)
|
| 587 |
-
self.counter +=1
|
| 588 |
-
return chaos
|
| 589 |
-
|
| 590 |
-
def reset_counter(self,):
|
| 591 |
-
self.counter=0
|
| 592 |
-
|
| 593 |
-
@staticmethod
|
| 594 |
-
def preprocessing(seq):
|
| 595 |
-
seq = seq.upper()
|
| 596 |
-
for letter in seq:
|
| 597 |
-
if letter not in "ATCG":
|
| 598 |
-
seq = seq.replace(letter,"N")
|
| 599 |
-
return seq
|
| 600 |
-
|
| 601 |
-
def plot_fcgr(df, virus_species):
|
| 602 |
-
ncols = 3
|
| 603 |
-
nrows = len(virus_species)
|
| 604 |
-
fig, axeses = plt.subplots(
|
| 605 |
-
nrows=nrows,
|
| 606 |
-
ncols=ncols,
|
| 607 |
-
squeeze=False,
|
| 608 |
-
)
|
| 609 |
-
for i in range(0, ncols * nrows):
|
| 610 |
-
row = i // ncols
|
| 611 |
-
col = i % ncols
|
| 612 |
-
axes = axeses[row, col]
|
| 613 |
-
data = df[i].upper()
|
| 614 |
-
chaos = GenerateFCGR().from_seq(seq=data)
|
| 615 |
-
virus = virus_species[row]
|
| 616 |
-
axes.imshow(chaos)
|
| 617 |
-
axes.set_title(virus)
|
| 618 |
-
return fig
|
| 619 |
-
|
| 620 |
-
############################################################# Persistant Homology ########################################################
|
| 621 |
-
import numpy as np
|
| 622 |
-
import persim
|
| 623 |
-
import ripser
|
| 624 |
-
import matplotlib.pyplot as plt
|
| 625 |
-
|
| 626 |
-
NUCLEOTIDE_MAPPING = {
|
| 627 |
-
'a': np.array([1, 0, 0, 0]),
|
| 628 |
-
'c': np.array([0, 1, 0, 0]),
|
| 629 |
-
'g': np.array([0, 0, 1, 0]),
|
| 630 |
-
't': np.array([0, 0, 0, 1])
|
| 631 |
-
}
|
| 632 |
-
|
| 633 |
-
def encode_nucleotide_to_vector(nucleotide):
|
| 634 |
-
return NUCLEOTIDE_MAPPING.get(nucleotide)
|
| 635 |
-
|
| 636 |
-
def chaos_4d_representation(dna_sequence):
|
| 637 |
-
points = [encode_nucleotide_to_vector(dna_sequence[0])]
|
| 638 |
-
for nucleotide in dna_sequence[1:]:
|
| 639 |
-
vector = encode_nucleotide_to_vector(nucleotide)
|
| 640 |
-
if vector is None:
|
| 641 |
-
continue
|
| 642 |
-
next_point = 0.5 * (points[-1] + vector)
|
| 643 |
-
points.append(next_point)
|
| 644 |
-
return np.array(points)
|
| 645 |
-
|
| 646 |
-
def persistence_homology(dna_sequence, multi=False, plot=False, sample_rate=7):
|
| 647 |
-
if multi:
|
| 648 |
-
c4dr_points = np.array([chaos_4d_representation(sequence) for sequence in dna_sequence])
|
| 649 |
-
dgm_dna = [ripser.ripser(points[::sample_rate], maxdim=1)['dgms'] for points in c4dr_points]
|
| 650 |
-
if plot:
|
| 651 |
-
persim.plot_diagrams([dgm[1] for dgm in dgm_dna], labels=[f'sequence {i}' for i in range(len(dna_sequence))])
|
| 652 |
-
else:
|
| 653 |
-
c4dr_points = chaos_4d_representation(dna_sequence)
|
| 654 |
-
dgm_dna = ripser.ripser(c4dr_points[::sample_rate], maxdim=1)['dgms']
|
| 655 |
-
if plot:
|
| 656 |
-
persim.plot_diagrams(dgm_dna[1])
|
| 657 |
-
return dgm_dna
|
| 658 |
-
|
| 659 |
-
def plot_diagrams(
|
| 660 |
-
diagrams,
|
| 661 |
-
plot_only=None,
|
| 662 |
-
title=None,
|
| 663 |
-
xy_range=None,
|
| 664 |
-
labels=None,
|
| 665 |
-
colormap="default",
|
| 666 |
-
size=20,
|
| 667 |
-
ax_color=np.array([0.0, 0.0, 0.0]),
|
| 668 |
-
diagonal=True,
|
| 669 |
-
lifetime=False,
|
| 670 |
-
legend=True,
|
| 671 |
-
show=False,
|
| 672 |
-
ax=None
|
| 673 |
-
):
|
| 674 |
-
"""A helper function to plot persistence diagrams.
|
| 675 |
-
|
| 676 |
-
Parameters
|
| 677 |
-
----------
|
| 678 |
-
diagrams: ndarray (n_pairs, 2) or list of diagrams
|
| 679 |
-
A diagram or list of diagrams. If diagram is a list of diagrams,
|
| 680 |
-
then plot all on the same plot using different colors.
|
| 681 |
-
plot_only: list of numeric
|
| 682 |
-
If specified, an array of only the diagrams that should be plotted.
|
| 683 |
-
title: string, default is None
|
| 684 |
-
If title is defined, add it as title of the plot.
|
| 685 |
-
xy_range: list of numeric [xmin, xmax, ymin, ymax]
|
| 686 |
-
User provided range of axes. This is useful for comparing
|
| 687 |
-
multiple persistence diagrams.
|
| 688 |
-
labels: string or list of strings
|
| 689 |
-
Legend labels for each diagram.
|
| 690 |
-
If none are specified, we use H_0, H_1, H_2,... by default.
|
| 691 |
-
colormap: string, default is 'default'
|
| 692 |
-
Any of matplotlib color palettes.
|
| 693 |
-
Some options are 'default', 'seaborn', 'sequential'.
|
| 694 |
-
See all available styles with
|
| 695 |
-
|
| 696 |
-
.. code:: python
|
| 697 |
-
|
| 698 |
-
import matplotlib as mpl
|
| 699 |
-
print(mpl.styles.available)
|
| 700 |
-
|
| 701 |
-
size: numeric, default is 20
|
| 702 |
-
Pixel size of each point plotted.
|
| 703 |
-
ax_color: any valid matplotlib color type.
|
| 704 |
-
See [https://matplotlib.org/api/colors_api.html](https://matplotlib.org/api/colors_api.html) for complete API.
|
| 705 |
-
diagonal: bool, default is True
|
| 706 |
-
Plot the diagonal x=y line.
|
| 707 |
-
lifetime: bool, default is False. If True, diagonal is turned to False.
|
| 708 |
-
Plot life time of each point instead of birth and death.
|
| 709 |
-
Essentially, visualize (x, y-x).
|
| 710 |
-
legend: bool, default is True
|
| 711 |
-
If true, show the legend.
|
| 712 |
-
show: bool, default is False
|
| 713 |
-
Call plt.show() after plotting. If you are using self.plot() as part
|
| 714 |
-
of a subplot, set show=False and call plt.show() only once at the end.
|
| 715 |
-
"""
|
| 716 |
-
|
| 717 |
-
fig, ax = plt.subplots() if ax is None else ax
|
| 718 |
-
plt.style.use(colormap)
|
| 719 |
-
|
| 720 |
-
xlabel, ylabel = "Birth", "Death"
|
| 721 |
-
|
| 722 |
-
if not isinstance(diagrams, list):
|
| 723 |
-
# Must have diagrams as a list for processing downstream
|
| 724 |
-
diagrams = [diagrams]
|
| 725 |
-
|
| 726 |
-
if labels is None:
|
| 727 |
-
# Provide default labels for diagrams if using self.dgm_
|
| 728 |
-
labels = ["$H_{{{}}}$".format(i) for i , _ in enumerate(diagrams)]
|
| 729 |
-
|
| 730 |
-
if plot_only:
|
| 731 |
-
diagrams = [diagrams[i] for i in plot_only]
|
| 732 |
-
labels = [labels[i] for i in plot_only]
|
| 733 |
-
|
| 734 |
-
if not isinstance(labels, list):
|
| 735 |
-
labels = [labels] * len(diagrams)
|
| 736 |
-
|
| 737 |
-
# Construct copy with proper type of each diagram
|
| 738 |
-
# so we can freely edit them.
|
| 739 |
-
diagrams = [dgm.astype(np.float32, copy=True) for dgm in diagrams]
|
| 740 |
-
|
| 741 |
-
# find min and max of all visible diagrams
|
| 742 |
-
concat_dgms = np.concatenate(diagrams).flatten()
|
| 743 |
-
has_inf = np.any(np.isinf(concat_dgms))
|
| 744 |
-
finite_dgms = concat_dgms[np.isfinite(concat_dgms)]
|
| 745 |
-
|
| 746 |
-
# clever bounding boxes of the diagram
|
| 747 |
-
if not xy_range:
|
| 748 |
-
# define bounds of diagram
|
| 749 |
-
ax_min, ax_max = np.min(finite_dgms), np.max(finite_dgms)
|
| 750 |
-
x_r = ax_max - ax_min
|
| 751 |
-
|
| 752 |
-
# Give plot a nice buffer on all sides.
|
| 753 |
-
# ax_range=0 when only one point,
|
| 754 |
-
buffer = 1 if xy_range == 0 else x_r / 5
|
| 755 |
-
|
| 756 |
-
x_down = ax_min - buffer / 2
|
| 757 |
-
x_up = ax_max + buffer
|
| 758 |
-
|
| 759 |
-
y_down, y_up = x_down, x_up
|
| 760 |
-
else:
|
| 761 |
-
x_down, x_up, y_down, y_up = xy_range
|
| 762 |
-
|
| 763 |
-
yr = y_up - y_down
|
| 764 |
-
|
| 765 |
-
if lifetime:
|
| 766 |
-
|
| 767 |
-
# Don't plot landscape and diagonal at the same time.
|
| 768 |
-
diagonal = False
|
| 769 |
-
|
| 770 |
-
# reset y axis so it doesn't go much below zero
|
| 771 |
-
y_down = -yr * 0.05
|
| 772 |
-
y_up = y_down + yr
|
| 773 |
-
|
| 774 |
-
# set custom ylabel
|
| 775 |
-
ylabel = "Lifetime"
|
| 776 |
-
|
| 777 |
-
# set diagrams to be (x, y-x)
|
| 778 |
-
for dgm in diagrams:
|
| 779 |
-
dgm[:, 1] -= dgm[:, 0]
|
| 780 |
-
|
| 781 |
-
# plot horizon line
|
| 782 |
-
ax.plot([x_down, x_up], [0, 0], c=ax_color)
|
| 783 |
-
|
| 784 |
-
# Plot diagonal
|
| 785 |
-
if diagonal:
|
| 786 |
-
ax.plot([x_down, x_up], [x_down, x_up], "--", c=ax_color)
|
| 787 |
-
|
| 788 |
-
# Plot inf line
|
| 789 |
-
if has_inf:
|
| 790 |
-
# put inf line slightly below top
|
| 791 |
-
b_inf = y_down + yr * 0.95
|
| 792 |
-
ax.plot([x_down, x_up], [b_inf, b_inf], "--", c="k", label=r"$\infty$")
|
| 793 |
-
|
| 794 |
-
# convert each inf in each diagram with b_inf
|
| 795 |
-
for dgm in diagrams:
|
| 796 |
-
dgm[np.isinf(dgm)] = b_inf
|
| 797 |
-
|
| 798 |
-
# Plot each diagram
|
| 799 |
-
for dgm, label in zip(diagrams, labels):
|
| 800 |
-
|
| 801 |
-
# plot persistence pairs
|
| 802 |
-
ax.scatter(dgm[:, 0], dgm[:, 1], size, label=label, edgecolor="none")
|
| 803 |
-
|
| 804 |
-
ax.set_xlabel(xlabel)
|
| 805 |
-
ax.set_ylabel(ylabel)
|
| 806 |
-
|
| 807 |
-
ax.set_xlim([x_down, x_up])
|
| 808 |
-
ax.set_ylim([y_down, y_up])
|
| 809 |
-
ax.set_aspect('equal', 'box')
|
| 810 |
-
|
| 811 |
-
if title is not None:
|
| 812 |
-
ax.set_title(title)
|
| 813 |
-
|
| 814 |
-
if legend is True:
|
| 815 |
-
ax.legend(loc="lower right")
|
| 816 |
-
|
| 817 |
-
if show is True:
|
| 818 |
-
plt.show()
|
| 819 |
-
return fig, ax
|
| 820 |
-
|
| 821 |
-
|
| 822 |
-
def plot_persistence_homology(df, virus_species):
|
| 823 |
-
# if len(virus_species.unique()) > 1:
|
| 824 |
-
c4dr_points = [chaos_4d_representation(sequence.lower()) for sequence in df]
|
| 825 |
-
dgm_dna = [ripser.ripser(points[::15], maxdim=1)['dgms'] for points in c4dr_points]
|
| 826 |
-
labels =[f'{virus_specie}_{i}' for i, virus_specie in enumerate(virus_species)]
|
| 827 |
-
fig, ax = plot_diagrams([dgm[1] for dgm in dgm_dna], labels=labels)
|
| 828 |
-
# else:
|
| 829 |
-
# c4dr_points = [chaos_4d_representation(sequence.lower()) for sequence in df]
|
| 830 |
-
# dgm_dna = [ripser.ripser(points[::10], maxdim=1)['dgms'] for points in c4dr_points]
|
| 831 |
-
# labels =[f'{virus_specie}_{i}' for i, virus_specie in enumerate(virus_species)]
|
| 832 |
-
# print(labels)
|
| 833 |
-
# print(len(dgm_dna))
|
| 834 |
-
# fig, ax = plot_diagrams([dgm[1] for dgm in dgm_dna], labels=labels)
|
| 835 |
-
return fig
|
| 836 |
-
|
| 837 |
-
def compare_persistence_homology(dna_sequence1, dna_sequence2):
|
| 838 |
-
dgm_dna1 = persistence_homology(dna_sequence1)
|
| 839 |
-
dgm_dna2 = persistence_homology(dna_sequence2)
|
| 840 |
-
distance = persim.sliced_wasserstein(dgm_dna1[1], dgm_dna2[1])
|
| 841 |
-
return distance
|
| 842 |
-
|
| 843 |
############################################################# UI #################################################################
|
| 844 |
|
| 845 |
ui.page_opts(fillable=True)
|
| 846 |
|
| 847 |
-
with ui.navset_card_tab(id="tab"):
|
| 848 |
with ui.nav_panel("Viral Macrostructure"):
|
| 849 |
-
ui.page_opts(fillable=True)
|
| 850 |
ui.panel_title("Do viruses have underlying structure?")
|
| 851 |
with ui.layout_columns():
|
| 852 |
with ui.card():
|
| 853 |
-
ui.input_selectize(
|
| 854 |
-
"virus_selector",
|
| 855 |
-
"Select your viruses:",
|
| 856 |
-
virus,
|
| 857 |
-
multiple=True, selected=None
|
| 858 |
-
)
|
| 859 |
with ui.card():
|
| 860 |
-
ui.input_selectize(
|
| 861 |
-
|
| 862 |
-
|
| 863 |
-
|
| 864 |
-
|
| 865 |
-
|
| 866 |
-
|
| 867 |
-
############################################################# Plotting ########################################################
|
| 868 |
-
here = Path(__file__).parent
|
| 869 |
-
import matplotlib as mpl
|
| 870 |
-
# @output(suspend_when_hidden=True)
|
| 871 |
-
@render.plot()
|
| 872 |
-
def plot_macro():
|
| 873 |
-
#ds = load_dataset('Hack90/virus_tiny')
|
| 874 |
-
df = pd.read_parquet('virus_ds.parquet')
|
| 875 |
-
df = df[df['Organism_Name'].isin(input.virus_selector())]
|
| 876 |
-
# group by virus
|
| 877 |
-
grouped = df.groupby('Organism_Name')['Sequence'].apply(list)
|
| 878 |
-
mpl.rcParams.update(mpl.rcParamsDefault)
|
| 879 |
-
|
| 880 |
-
# plot the comparison
|
| 881 |
-
fig = None
|
| 882 |
-
if input.plot_type_macro() == "2D Line":
|
| 883 |
-
fig = plot_2d_comparison(grouped, grouped.index)
|
| 884 |
-
if input.plot_type_macro() == "ColorSquare":
|
| 885 |
-
filtered_df = df.groupby('Organism_Name').apply(filter_and_select).reset_index(drop=True)
|
| 886 |
-
fig = plot_color_square(filtered_df['Sequence'], filtered_df['Organism_Name'].unique())
|
| 887 |
-
if input.plot_type_macro() == "Wens Method":
|
| 888 |
-
fig = wens_method_heatmap(df, df['Organism_Name'].unique())
|
| 889 |
-
if input.plot_type_macro() == "Chaos Game Representation":
|
| 890 |
-
filtered_df = df.groupby('Organism_Name').apply(filter_and_select).reset_index(drop=True)
|
| 891 |
-
fig = plot_fcgr(filtered_df['Sequence'], df['Organism_Name'].unique())
|
| 892 |
-
if input.plot_type_macro() == "Persistant Homology":
|
| 893 |
-
filtered_df = df.groupby('Organism_Name').apply(filter_and_select).reset_index(drop=True)
|
| 894 |
-
fig = plot_persistence_homology(filtered_df['Sequence'], filtered_df['Organism_Name'])
|
| 895 |
-
return fig
|
| 896 |
-
# ui.output_plot("plot_macro_output")
|
| 897 |
-
# with ui.nav_panel("Viral Model"):
|
| 898 |
-
# gr.load("models/Hack90/virus_pythia_31_1024").launch()
|
| 899 |
|
| 900 |
-
|
| 901 |
-
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 902 |
ui.panel_title("Kmer Distribution")
|
| 903 |
with ui.layout_columns():
|
| 904 |
with ui.card():
|
| 905 |
ui.input_slider("kmer", "kmer", 0, 10, 4)
|
| 906 |
ui.input_slider("top_k", "top:", 0, 1000, 15)
|
| 907 |
-
|
| 908 |
-
|
| 909 |
-
"plot_type",
|
| 910 |
-
"Select metric:",
|
| 911 |
-
["percentage", "count"],
|
| 912 |
-
multiple=False, selected=None
|
| 913 |
-
)
|
| 914 |
-
|
| 915 |
-
import matplotlib as mpl
|
| 916 |
-
# @output(suspend_when_hidden=True)
|
| 917 |
@render.plot()
|
| 918 |
-
def plot_micro():
|
| 919 |
-
df = pd.read_csv(
|
| 920 |
k = input.kmer()
|
| 921 |
top_k = input.top_k()
|
| 922 |
-
|
| 923 |
-
|
| 924 |
-
if
|
| 925 |
-
df = df[df[
|
| 926 |
-
df = df.head(top_k)
|
| 927 |
-
fig, ax = plt.subplots()
|
| 928 |
-
ax.bar(df['kmer'], df['count'])
|
| 929 |
-
ax.set_title(f"Most common {k}-mers")
|
| 930 |
-
ax.set_xlabel("K-mer")
|
| 931 |
-
ax.set_ylabel("Count")
|
| 932 |
-
ax.set_xticklabels(df['kmer'], rotation=90)
|
| 933 |
-
if input.plot_type() == "percentage" and input.kmer() > 0:
|
| 934 |
-
df = df[df['k'] == k]
|
| 935 |
-
df = df.head(top_k)
|
| 936 |
fig, ax = plt.subplots()
|
| 937 |
-
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 938 |
ax.set_title(f"Most common {k}-mers")
|
| 939 |
ax.set_xlabel("K-mer")
|
| 940 |
-
ax.
|
| 941 |
-
|
| 942 |
-
|
| 943 |
-
|
| 944 |
-
with ui.nav_panel("Viral Model Training"):
|
| 945 |
-
ui.page_opts(fillable=True)
|
| 946 |
ui.panel_title("Does context size matter for a nucleotide model?")
|
| 947 |
-
|
| 948 |
-
def plot_loss_rates(df,
|
| 949 |
-
# interplot each column to be same number of points
|
| 950 |
x = np.linspace(0, 1, 1000)
|
| 951 |
loss_rates = []
|
| 952 |
-
labels = [
|
| 953 |
-
|
| 954 |
-
df = df.drop(columns=['Step'])
|
| 955 |
for col in df.columns:
|
| 956 |
-
y = df[col].dropna().astype(
|
| 957 |
f = interp1d(np.linspace(0, 1, len(y)), y)
|
| 958 |
loss_rates.append(f(x))
|
| 959 |
fig, ax = plt.subplots()
|
| 960 |
for i, loss_rate in enumerate(loss_rates):
|
| 961 |
ax.plot(x, loss_rate, label=labels[i])
|
| 962 |
ax.legend()
|
| 963 |
-
ax.set_title(f
|
| 964 |
-
ax.set_xlabel(
|
| 965 |
-
ax.set_ylabel(
|
| 966 |
return fig
|
| 967 |
-
|
| 968 |
-
import matplotlib as mpl
|
| 969 |
@render.image
|
| 970 |
def plot_context_size_scaling():
|
| 971 |
-
|
| 972 |
-
|
| 973 |
-
mpl.rcParams.update(mpl.rcParamsDefault)
|
| 974 |
-
fig = plot_loss_rates(df, '14M')
|
| 975 |
-
import tempfile
|
| 976 |
-
fd, path = tempfile.mkstemp(suffix = '.svg')
|
| 977 |
if fig:
|
|
|
|
|
|
|
|
|
|
| 978 |
fig.savefig(path)
|
| 979 |
-
return {"src": str(path), "width": "600px", "format":"svg"}
|
| 980 |
-
|
| 981 |
with ui.nav_panel("Model loss analysis"):
|
| 982 |
-
ui.page_opts(fillable=True)
|
| 983 |
ui.panel_title("Neurips stuff")
|
| 984 |
-
|
| 985 |
with ui.card():
|
| 986 |
ui.input_selectize(
|
| 987 |
-
|
| 988 |
-
|
| 989 |
-
|
| 990 |
-
|
| 991 |
-
|
| 992 |
-
|
| 993 |
ui.input_selectize(
|
| 994 |
-
|
| 995 |
-
|
| 996 |
-
|
| 997 |
-
|
| 998 |
-
|
| 999 |
-
|
| 1000 |
ui.input_selectize(
|
| 1001 |
-
|
| 1002 |
-
|
| 1003 |
-
|
| 1004 |
-
|
| 1005 |
-
|
| 1006 |
-
|
| 1007 |
-
|
| 1008 |
def plot_loss_rates_model(df, param_types, loss_types, model_types):
|
| 1009 |
-
# interplot each column to be same number of points
|
| 1010 |
x = np.linspace(0, 1, 1000)
|
| 1011 |
loss_rates = []
|
| 1012 |
labels = []
|
| 1013 |
-
print(param_types, loss_types, model_types)
|
| 1014 |
for param_type in param_types:
|
| 1015 |
for loss_type in loss_types:
|
| 1016 |
for model_type in model_types:
|
| 1017 |
-
y = df[
|
| 1018 |
-
|
| 1019 |
-
|
|
|
|
|
|
|
| 1020 |
if len(y) > 0:
|
| 1021 |
f = interp1d(np.linspace(0, 1, len(y)), y)
|
| 1022 |
loss_rates.append(f(x))
|
| 1023 |
-
labels.append(
|
| 1024 |
-
|
| 1025 |
fig, ax = plt.subplots()
|
| 1026 |
-
# print(loss_rates)
|
| 1027 |
-
|
| 1028 |
for i, loss_rate in enumerate(loss_rates):
|
| 1029 |
-
# df_madmad = pd.DataFrame({'x':x, 'loss':loss_rate})
|
| 1030 |
-
|
| 1031 |
-
# # df_madmad = df_madmad.sort_values(by='x')
|
| 1032 |
-
# df_madmad = df_madmad[df_madmad['x']>x_filter]
|
| 1033 |
-
# x = df_madmad['x'].to_list()
|
| 1034 |
-
# loss_rate = df_madmad['loss'].to_list(
|
| 1035 |
ax.plot(x, loss_rate, label=labels[i])
|
| 1036 |
-
|
| 1037 |
-
|
| 1038 |
ax.legend()
|
| 1039 |
-
ax.set_xlabel(
|
| 1040 |
-
ax.set_ylabel(
|
| 1041 |
-
|
| 1042 |
return fig
|
| 1043 |
-
|
| 1044 |
-
import matplotlib as mpl
|
| 1045 |
@render.image
|
| 1046 |
def plot_model_scaling():
|
| 1047 |
-
|
| 1048 |
-
df =
|
| 1049 |
-
|
| 1050 |
-
|
| 1051 |
-
|
| 1052 |
-
|
| 1053 |
-
import tempfile
|
| 1054 |
-
fd, path = tempfile.mkstemp(suffix = '.svg')
|
| 1055 |
if fig:
|
|
|
|
|
|
|
|
|
|
| 1056 |
fig.savefig(path)
|
| 1057 |
-
return {"src": str(path), "width": "600px", "format":"svg"}
|
| 1058 |
-
|
| 1059 |
with ui.nav_panel("Scaling Laws"):
|
| 1060 |
-
ui.page_opts(fillable=True)
|
| 1061 |
ui.panel_title("Params & Losses")
|
| 1062 |
-
|
| 1063 |
with ui.card():
|
| 1064 |
-
|
| 1065 |
ui.input_selectize(
|
| 1066 |
-
|
| 1067 |
-
|
| 1068 |
-
|
| 1069 |
-
|
| 1070 |
-
|
| 1071 |
-
|
| 1072 |
ui.input_selectize(
|
| 1073 |
-
|
| 1074 |
-
|
| 1075 |
-
|
| 1076 |
-
|
| 1077 |
-
|
| 1078 |
-
|
|
|
|
| 1079 |
def plot_loss_rates_model_scale(df, loss_type, model_types):
|
| 1080 |
-
df = df[df[
|
| 1081 |
-
# interplot each column to be same number of points
|
| 1082 |
params = []
|
| 1083 |
loss_rates = []
|
| 1084 |
labels = []
|
| 1085 |
for model_type in model_types:
|
| 1086 |
-
df_new = df[df[
|
| 1087 |
losses = []
|
| 1088 |
params_model = []
|
| 1089 |
-
|
| 1090 |
-
|
| 1091 |
-
|
| 1092 |
-
|
| 1093 |
-
|
| 1094 |
-
|
| 1095 |
-
|
| 1096 |
-
|
| 1097 |
-
df_reorder
|
| 1098 |
-
df_reorder = df_reorder.sort_values(by='params')
|
| 1099 |
-
print(df_reorder)
|
| 1100 |
-
loss_rates.append(df_reorder['loss'].to_list())
|
| 1101 |
-
params.append(df_reorder['params'].to_list())
|
| 1102 |
labels.append(model_type)
|
| 1103 |
-
|
| 1104 |
fig, ax = plt.subplots()
|
| 1105 |
-
|
| 1106 |
for i, loss_rate in enumerate(loss_rates):
|
| 1107 |
ax.plot(params[i], loss_rate, label=labels[i])
|
| 1108 |
-
|
| 1109 |
ax.legend()
|
| 1110 |
-
ax.set_xlabel(
|
| 1111 |
-
ax.set_ylabel(
|
| 1112 |
-
|
| 1113 |
return fig
|
| 1114 |
-
|
| 1115 |
-
|
| 1116 |
-
# import matplotlib as mpl
|
| 1117 |
@render.image
|
| 1118 |
def plot_big_boy_model():
|
| 1119 |
-
|
| 1120 |
-
|
| 1121 |
-
|
| 1122 |
-
|
| 1123 |
-
import tempfile
|
| 1124 |
-
fd, path = tempfile.mkstemp(suffix = '.svg')
|
| 1125 |
if fig:
|
| 1126 |
-
|
| 1127 |
-
return {"src": str(path), "width": "600px", "format":"svg"}
|
| 1128 |
-
return fig
|
| 1129 |
-
# @output
|
| 1130 |
-
# @render.plot
|
| 1131 |
-
# def plot_training_loss():
|
| 1132 |
-
# # if csv_file() is None:
|
| 1133 |
-
# # return None
|
| 1134 |
-
|
| 1135 |
-
# df = pd.read_csv('results - denseformer.csv')
|
| 1136 |
-
|
| 1137 |
-
# filtered_df = df[
|
| 1138 |
-
# (df["param_type"].isin(input.param_type()))
|
| 1139 |
-
# & (df["model_type"].isin(input.model_type()))
|
| 1140 |
-
# & (df["loss_type"].isin(input.loss_type()))
|
| 1141 |
-
# ]
|
| 1142 |
-
|
| 1143 |
|
| 1144 |
-
|
| 1145 |
-
|
| 1146 |
-
|
| 1147 |
-
# # Define colors for sizes and shapes for loss types
|
| 1148 |
-
# size_colors = {
|
| 1149 |
-
# "14": "blue",
|
| 1150 |
-
# "31": "green",
|
| 1151 |
-
# "70": "orange",
|
| 1152 |
-
# "160": "red"
|
| 1153 |
-
# }
|
| 1154 |
-
|
| 1155 |
-
# loss_markers = {
|
| 1156 |
-
# "compliment": "o",
|
| 1157 |
-
# "cross_entropy": "^",
|
| 1158 |
-
# "headless": "s"
|
| 1159 |
-
# }
|
| 1160 |
-
|
| 1161 |
-
# # Create the plot
|
| 1162 |
-
# fig, ax = plt.subplots(figsize=(10, 6))
|
| 1163 |
-
|
| 1164 |
-
# # Plot each combination of size and loss type
|
| 1165 |
-
# for size in filtered_df["param_type"].unique():
|
| 1166 |
-
# for loss_type in filtered_df["loss_type"].unique():
|
| 1167 |
-
# data = filtered_df[(filtered_df["param_type"] == size) & (filtered_df["loss_type"] == loss_type)]
|
| 1168 |
-
# ax.plot(data["epoch"], data["loss"], marker=loss_markers[loss_type], color=size_colors[size], label=f"{size} - {loss_type}")
|
| 1169 |
-
|
| 1170 |
-
# # Customize the plot
|
| 1171 |
-
# ax.set_xlabel("Epoch")
|
| 1172 |
-
# ax.set_ylabel("Loss")
|
| 1173 |
-
# # ax.set_title("Training Loss by Size and Loss Type", fontsize=16)
|
| 1174 |
-
|
| 1175 |
-
# # Create a legend for sizes
|
| 1176 |
-
# size_legend = ax.legend(title="Size", loc="upper right")
|
| 1177 |
-
# ax.add_artist(size_legend)
|
| 1178 |
-
|
| 1179 |
-
# # Create a separate legend for loss types
|
| 1180 |
-
# loss_legend_labels = ["Compliment", "Cross Entropy", "Headless"]
|
| 1181 |
-
# loss_legend_handles = [plt.Line2D([0], [0], marker=loss_markers[loss_type], color='black', linestyle='None', markersize=8) for loss_type in loss_markers]
|
| 1182 |
-
# loss_legend = ax.legend(loss_legend_handles, loss_legend_labels, title="Loss Type", loc="upper right")
|
| 1183 |
-
|
| 1184 |
-
# plt.tight_layout()
|
| 1185 |
-
# return fig
|
| 1186 |
-
|
| 1187 |
-
# # Define colors for sizes and shapes for loss types
|
| 1188 |
-
# size_colors = {
|
| 1189 |
-
# "14": "blue",
|
| 1190 |
-
# "31": "green",
|
| 1191 |
-
# "70": "orange",
|
| 1192 |
-
# "160": "red"
|
| 1193 |
-
# }
|
| 1194 |
-
# loss_markers = {
|
| 1195 |
-
# "compliment": "o",
|
| 1196 |
-
# "cross_entropy": "^",
|
| 1197 |
-
# "headless": "s"
|
| 1198 |
-
# }
|
| 1199 |
-
|
| 1200 |
-
# # Create a relplot using Seaborn
|
| 1201 |
-
# g = sns.relplot(
|
| 1202 |
-
# data=filtered_df,
|
| 1203 |
-
# x="epoch",
|
| 1204 |
-
# y="loss",
|
| 1205 |
-
# hue="param_type",
|
| 1206 |
-
# style="loss_type",
|
| 1207 |
-
# palette=size_colors,
|
| 1208 |
-
# markers=loss_markers,
|
| 1209 |
-
# height=6,
|
| 1210 |
-
# aspect=1.5
|
| 1211 |
-
# )
|
| 1212 |
-
|
| 1213 |
-
# # Customize the plot
|
| 1214 |
-
# g.set_xlabels("Epoch")
|
| 1215 |
-
# g.set_ylabels("Loss")
|
| 1216 |
-
# g.fig.suptitle("Training Loss by Size and Loss Type", fontsize=16)
|
| 1217 |
-
# g.add_legend(title="Size")
|
| 1218 |
-
|
| 1219 |
-
# # Create a separate legend for loss types
|
| 1220 |
-
# loss_legend = plt.legend(title="Loss Type", loc="upper right", labels=["Compliment", "Cross Entropy", "Headless"])
|
| 1221 |
-
# plt.gca().add_artist(loss_legend)
|
| 1222 |
-
|
| 1223 |
-
# plt.tight_layout()
|
| 1224 |
-
# return g.fig
|
| 1225 |
-
|
| 1226 |
-
|
| 1227 |
-
# @render.image
|
| 1228 |
-
# def image():
|
| 1229 |
-
# img = None
|
| 1230 |
-
# if input.plot_type() == "ColorSquare":
|
| 1231 |
-
# img = {"src": f"color_square_{input.virus_selector()[0]}_0.png", "alt": "ColorSquare"}
|
| 1232 |
-
# return img
|
| 1233 |
-
# return img
|
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|
| 1 |
import pandas as pd
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| 2 |
import matplotlib.pyplot as plt
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|
| 3 |
from scipy.interpolate import interp1d
|
| 4 |
+
from utils import (
|
| 5 |
+
filter_and_select,
|
| 6 |
+
plot_2d_comparison,
|
| 7 |
+
plot_color_square,
|
| 8 |
+
wens_method_heatmap,
|
| 9 |
+
plot_fcgr,
|
| 10 |
+
plot_persistence_homology,
|
| 11 |
+
)
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| 12 |
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| 13 |
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|
| 14 |
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| 15 |
|
| 16 |
############################################################# Virus Dataset ########################################################
|
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|
| 24 |
if len(group) >= 3:
|
| 25 |
return group.head(3)
|
| 26 |
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| 27 |
############################################################# UI #################################################################
|
| 28 |
|
| 29 |
ui.page_opts(fillable=True)
|
| 30 |
|
| 31 |
+
with ui.navset_card_tab(id="tab"):
|
| 32 |
with ui.nav_panel("Viral Macrostructure"):
|
|
|
|
| 33 |
ui.panel_title("Do viruses have underlying structure?")
|
| 34 |
with ui.layout_columns():
|
| 35 |
with ui.card():
|
| 36 |
+
ui.input_selectize("virus_selector", "Select your viruses:", virus, multiple=True, selected=None)
|
|
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|
| 37 |
with ui.card():
|
| 38 |
+
ui.input_selectize(
|
| 39 |
+
"plot_type_macro",
|
| 40 |
+
"Select your method:",
|
| 41 |
+
["Chaos Game Representation", "2D Line", "ColorSquare", "Persistant Homology", "Wens Method"],
|
| 42 |
+
multiple=False,
|
| 43 |
+
selected=None,
|
| 44 |
+
)
|
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|
| 45 |
|
| 46 |
+
@render.plot()
|
| 47 |
+
def plot_macro():
|
| 48 |
+
df = pd.read_parquet("virus_ds.parquet")
|
| 49 |
+
df = df[df["Organism_Name"].isin(input.virus_selector())]
|
| 50 |
+
grouped = df.groupby("Organism_Name")["Sequence"].apply(list)
|
| 51 |
+
|
| 52 |
+
plot_type = input.plot_type_macro()
|
| 53 |
+
if plot_type == "2D Line":
|
| 54 |
+
return plot_2d_comparison(grouped, grouped.index)
|
| 55 |
+
elif plot_type == "ColorSquare":
|
| 56 |
+
filtered_df = df.groupby("Organism_Name").apply(filter_and_select).reset_index(drop=True)
|
| 57 |
+
return plot_color_square(filtered_df["Sequence"], filtered_df["Organism_Name"].unique())
|
| 58 |
+
elif plot_type == "Wens Method":
|
| 59 |
+
return wens_method_heatmap(df, df["Organism_Name"].unique())
|
| 60 |
+
elif plot_type == "Chaos Game Representation":
|
| 61 |
+
filtered_df = df.groupby("Organism_Name").apply(filter_and_select).reset_index(drop=True)
|
| 62 |
+
return plot_fcgr(filtered_df["Sequence"], df["Organism_Name"].unique())
|
| 63 |
+
elif plot_type == "Persistant Homology":
|
| 64 |
+
filtered_df = df.groupby("Organism_Name").apply(filter_and_select).reset_index(drop=True)
|
| 65 |
+
return plot_persistence_homology(filtered_df["Sequence"], filtered_df["Organism_Name"])
|
| 66 |
+
|
| 67 |
+
with ui.nav_panel("Viral Microstructure"):
|
| 68 |
ui.panel_title("Kmer Distribution")
|
| 69 |
with ui.layout_columns():
|
| 70 |
with ui.card():
|
| 71 |
ui.input_slider("kmer", "kmer", 0, 10, 4)
|
| 72 |
ui.input_slider("top_k", "top:", 0, 1000, 15)
|
| 73 |
+
ui.input_selectize("plot_type", "Select metric:", ["percentage", "count"], multiple=False, selected=None)
|
| 74 |
+
|
|
|
|
|
|
|
|
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|
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|
|
|
| 75 |
@render.plot()
|
| 76 |
+
def plot_micro():
|
| 77 |
+
df = pd.read_csv("kmers.csv")
|
| 78 |
k = input.kmer()
|
| 79 |
top_k = input.top_k()
|
| 80 |
+
plot_type = input.plot_type()
|
| 81 |
+
|
| 82 |
+
if k > 0:
|
| 83 |
+
df = df[df["k"] == k].head(top_k)
|
|
|
|
|
|
|
|
|
|
|
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|
|
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|
|
|
|
|
|
|
|
|
| 84 |
fig, ax = plt.subplots()
|
| 85 |
+
if plot_type == "count":
|
| 86 |
+
ax.bar(df["kmer"], df["count"])
|
| 87 |
+
ax.set_ylabel("Count")
|
| 88 |
+
elif plot_type == "percentage":
|
| 89 |
+
ax.bar(df["kmer"], df["percent"] * 100)
|
| 90 |
+
ax.set_ylabel("Percentage")
|
| 91 |
ax.set_title(f"Most common {k}-mers")
|
| 92 |
ax.set_xlabel("K-mer")
|
| 93 |
+
ax.set_xticklabels(df["kmer"], rotation=90)
|
| 94 |
+
return fig
|
| 95 |
+
|
| 96 |
+
with ui.nav_panel("Viral Model Training"):
|
|
|
|
|
|
|
| 97 |
ui.panel_title("Does context size matter for a nucleotide model?")
|
| 98 |
+
|
| 99 |
+
def plot_loss_rates(df, model_type):
|
|
|
|
| 100 |
x = np.linspace(0, 1, 1000)
|
| 101 |
loss_rates = []
|
| 102 |
+
labels = ["32", "64", "128", "256", "512", "1024"]
|
| 103 |
+
df = df.drop(columns=["Step"])
|
|
|
|
| 104 |
for col in df.columns:
|
| 105 |
+
y = df[col].dropna().astype("float", errors="ignore").values
|
| 106 |
f = interp1d(np.linspace(0, 1, len(y)), y)
|
| 107 |
loss_rates.append(f(x))
|
| 108 |
fig, ax = plt.subplots()
|
| 109 |
for i, loss_rate in enumerate(loss_rates):
|
| 110 |
ax.plot(x, loss_rate, label=labels[i])
|
| 111 |
ax.legend()
|
| 112 |
+
ax.set_title(f"Loss rates for a {model_type} parameter model across context windows")
|
| 113 |
+
ax.set_xlabel("Training steps")
|
| 114 |
+
ax.set_ylabel("Loss rate")
|
| 115 |
return fig
|
| 116 |
+
|
|
|
|
| 117 |
@render.image
|
| 118 |
def plot_context_size_scaling():
|
| 119 |
+
df = pd.read_csv("14m.csv")
|
| 120 |
+
fig = plot_loss_rates(df, "14M")
|
|
|
|
|
|
|
|
|
|
|
|
|
| 121 |
if fig:
|
| 122 |
+
import tempfile
|
| 123 |
+
|
| 124 |
+
fd, path = tempfile.mkstemp(suffix=".svg")
|
| 125 |
fig.savefig(path)
|
| 126 |
+
return {"src": str(path), "width": "600px", "format": "svg"}
|
| 127 |
+
|
| 128 |
with ui.nav_panel("Model loss analysis"):
|
|
|
|
| 129 |
ui.panel_title("Neurips stuff")
|
|
|
|
| 130 |
with ui.card():
|
| 131 |
ui.input_selectize(
|
| 132 |
+
"param_type",
|
| 133 |
+
"Select Param Type:",
|
| 134 |
+
["14", "31", "70", "160", "410"],
|
| 135 |
+
multiple=True,
|
| 136 |
+
selected=["14", "70"],
|
| 137 |
+
)
|
| 138 |
ui.input_selectize(
|
| 139 |
+
"model_type",
|
| 140 |
+
"Select Model Type:",
|
| 141 |
+
["pythia", "denseformer", "evo"],
|
| 142 |
+
multiple=True,
|
| 143 |
+
selected=["pythia", "denseformer"],
|
| 144 |
+
)
|
| 145 |
ui.input_selectize(
|
| 146 |
+
"loss_type",
|
| 147 |
+
"Select Loss Type:",
|
| 148 |
+
["compliment", "cross_entropy", "headless", "2d", "2d_representation_MSEPlusCE"],
|
| 149 |
+
multiple=True,
|
| 150 |
+
selected=["compliment", "cross_entropy", "headless"],
|
| 151 |
+
)
|
| 152 |
+
|
| 153 |
def plot_loss_rates_model(df, param_types, loss_types, model_types):
|
|
|
|
| 154 |
x = np.linspace(0, 1, 1000)
|
| 155 |
loss_rates = []
|
| 156 |
labels = []
|
|
|
|
| 157 |
for param_type in param_types:
|
| 158 |
for loss_type in loss_types:
|
| 159 |
for model_type in model_types:
|
| 160 |
+
y = df[
|
| 161 |
+
(df["param_type"] == int(param_type))
|
| 162 |
+
& (df["loss_type"] == loss_type)
|
| 163 |
+
& (df["model_type"] == model_type)
|
| 164 |
+
]["loss_interp"].values
|
| 165 |
if len(y) > 0:
|
| 166 |
f = interp1d(np.linspace(0, 1, len(y)), y)
|
| 167 |
loss_rates.append(f(x))
|
| 168 |
+
labels.append(f"{param_type}_{loss_type}_{model_type}")
|
|
|
|
| 169 |
fig, ax = plt.subplots()
|
|
|
|
|
|
|
| 170 |
for i, loss_rate in enumerate(loss_rates):
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 171 |
ax.plot(x, loss_rate, label=labels[i])
|
|
|
|
|
|
|
| 172 |
ax.legend()
|
| 173 |
+
ax.set_xlabel("Training steps")
|
| 174 |
+
ax.set_ylabel("Loss rate")
|
|
|
|
| 175 |
return fig
|
| 176 |
+
|
|
|
|
| 177 |
@render.image
|
| 178 |
def plot_model_scaling():
|
| 179 |
+
df = pd.read_csv("training_data_5.csv")
|
| 180 |
+
df = df[df["epoch_interp"] > 0.035]
|
| 181 |
+
fig = plot_loss_rates_model(
|
| 182 |
+
df, input.param_type(), input.loss_type(), input.model_type()
|
| 183 |
+
)
|
|
|
|
|
|
|
|
|
|
| 184 |
if fig:
|
| 185 |
+
import tempfile
|
| 186 |
+
|
| 187 |
+
fd, path = tempfile.mkstemp(suffix=".svg")
|
| 188 |
fig.savefig(path)
|
| 189 |
+
return {"src": str(path), "width": "600px", "format": "svg"}
|
| 190 |
+
|
| 191 |
with ui.nav_panel("Scaling Laws"):
|
|
|
|
| 192 |
ui.panel_title("Params & Losses")
|
|
|
|
| 193 |
with ui.card():
|
|
|
|
| 194 |
ui.input_selectize(
|
| 195 |
+
"model_type_scale",
|
| 196 |
+
"Select Model Type:",
|
| 197 |
+
["pythia", "denseformer", "evo"],
|
| 198 |
+
multiple=True,
|
| 199 |
+
selected=["evo", "denseformer"],
|
| 200 |
+
)
|
| 201 |
ui.input_selectize(
|
| 202 |
+
"loss_type_scale",
|
| 203 |
+
"Select Loss Type:",
|
| 204 |
+
["compliment", "cross_entropy", "headless", "2d", "2d_representation_MSEPlusCE"],
|
| 205 |
+
multiple=True,
|
| 206 |
+
selected=["cross_entropy"],
|
| 207 |
+
)
|
| 208 |
+
|
| 209 |
def plot_loss_rates_model_scale(df, loss_type, model_types):
|
| 210 |
+
df = df[df["loss_type"] == loss_type[0]]
|
|
|
|
| 211 |
params = []
|
| 212 |
loss_rates = []
|
| 213 |
labels = []
|
| 214 |
for model_type in model_types:
|
| 215 |
+
df_new = df[df["model_type"] == model_type]
|
| 216 |
losses = []
|
| 217 |
params_model = []
|
| 218 |
+
for paramy in df_new["num_params"].unique():
|
| 219 |
+
loss = df_new[df_new["num_params"] == paramy]["loss_interp"].min()
|
| 220 |
+
par = int(paramy)
|
| 221 |
+
losses.append(loss)
|
| 222 |
+
params_model.append(par)
|
| 223 |
+
df_reorder = pd.DataFrame({"loss": losses, "params": params_model})
|
| 224 |
+
df_reorder = df_reorder.sort_values(by="params")
|
| 225 |
+
loss_rates.append(df_reorder["loss"].to_list())
|
| 226 |
+
params.append(df_reorder["params"].to_list())
|
|
|
|
|
|
|
|
|
|
|
|
|
| 227 |
labels.append(model_type)
|
|
|
|
| 228 |
fig, ax = plt.subplots()
|
|
|
|
| 229 |
for i, loss_rate in enumerate(loss_rates):
|
| 230 |
ax.plot(params[i], loss_rate, label=labels[i])
|
|
|
|
| 231 |
ax.legend()
|
| 232 |
+
ax.set_xlabel("Params")
|
| 233 |
+
ax.set_ylabel("Loss")
|
|
|
|
| 234 |
return fig
|
| 235 |
+
|
|
|
|
|
|
|
| 236 |
@render.image
|
| 237 |
def plot_big_boy_model():
|
| 238 |
+
df = pd.read_csv("training_data_5.csv")
|
| 239 |
+
fig = plot_loss_rates_model_scale(
|
| 240 |
+
df, input.loss_type_scale(), input.model_type_scale()
|
| 241 |
+
)
|
|
|
|
|
|
|
| 242 |
if fig:
|
| 243 |
+
import tempfile
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 244 |
|
| 245 |
+
fd, path = tempfile.mkstemp(suffix=".svg")
|
| 246 |
+
fig.savefig(path)
|
| 247 |
+
return {"src": str(path), "width": "600px", "format": "svg"}
|
|
|
|
|
|
|
|
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