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emmanuellujanemmanuellujan
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Renamings. Exporting chunk_iterator.
1 parent 71ce4c4 commit 2c7b265

7 files changed

Lines changed: 85 additions & 84 deletions

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‎examples/atomistic/srs-vs-sme-aspirin-rmd17.jl‎

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -162,5 +162,5 @@ for j in 1:n_experiments
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end
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# Postprocess ##################################################################
165-
plotmetrics2(res_path, "metrics.csv")
165+
plot_err_per_sample(res_path, "metrics.csv")
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‎examples/atomistic/srs-vs-sme-hfo2.jl‎

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -233,5 +233,5 @@ for j in 1:n_experiments
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end
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# Postprocess ##################################################################
236-
plotmetrics2(res_path, "metrics.csv")
236+
plot_err_per_sample(res_path, "metrics.csv")
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‎examples/atomistic/srs-vs-sme-iso17.jl‎

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -162,5 +162,5 @@ for j in 1:n_experiments
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end
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# Postprocess ##################################################################
165-
plotmetrics2(res_path, "metrics.csv")
165+
plot_err_per_sample(res_path, "metrics.csv")
166166

examples/atomistic/utils/plots.jl renamed to examples/atomistic/utils/plot-err-ef.jl

File renamed without changes.

examples/atomistic/utils/plotmetrics.jl renamed to examples/atomistic/utils/plot-err-per-sample.jl

Lines changed: 79 additions & 78 deletions
Original file line numberDiff line numberDiff line change
@@ -1,81 +1,4 @@
1-
function plotmetrics(res_path, metrics_filename)
2-
metrics = CSV.read("$res_path/$metrics_filename", DataFrame)
3-
4-
methods = reverse(unique(metrics.method))
5-
#methods = ["cur_sample", "kmeans_sample", "simple_random_sample"]
6-
7-
batch_sizes = unique(metrics.batch_size)
8-
batch_size_prop = unique(metrics.batch_size_prop)
9-
xticks_label = ("$b\n$(round(p*100, digits=3))%" for (b, p) in zip(batch_sizes, batch_size_prop))
10-
colors = palette(:tab10)
11-
metrics_cols = [:e_train_mae, :f_train_mae, :e_test_mae, :f_test_mae, :time]
12-
metric_labels = ["E MAE | eV/atom",
13-
"F MAE | eV/Å",
14-
"E MAE | eV/atom",
15-
"F MAE | eV/Å",
16-
"Time | s"]
17-
for (i, metric) in enumerate(metrics_cols)
18-
plot()
19-
metric_max = 0.0
20-
for (j, method) in enumerate(methods)
21-
metric_means = []; metric_se = []
22-
metric_q3 = []; metric_q2 = []; metric_q1 = []
23-
for batch_size in batch_sizes
24-
ms = metrics[ metrics.method .== method .&&
25-
metrics.batch_size .== batch_size , metric]
26-
27-
# Calculation of mean and standard error
28-
m = mean(ms)
29-
se = stdm(ms, m) / sqrt(length(ms))
30-
push!(metric_means, m)
31-
push!(metric_se, se)
32-
33-
# Calculation of quantiles
34-
qs = quantile(ms, [0.25, 0.5, 0.75])
35-
push!(metric_q3, qs[3])
36-
push!(metric_q2, qs[2])
37-
push!(metric_q1, qs[1])
38-
39-
metric_max = maximum([metric_max, maximum(metric_q3)])
40-
end
41-
plot!(batch_sizes,
42-
metric_q2,
43-
#metric_means,
44-
#ribbon = metric_se,
45-
ribbon = (metric_q2 .- metric_q1, metric_q3 .- metric_q2),
46-
#yerror = (metric_q2 .- metric_q1, metric_q3 .- metric_q2),
47-
color = colors[j],
48-
fillalpha=.05,
49-
label=method)
50-
plot!(batch_sizes,
51-
#metric_means,
52-
metric_q2,
53-
seriestype = :scatter,
54-
thickness_scaling = 1.35,
55-
markersize = 3,
56-
markerstrokewidth = 0,
57-
markerstrokecolor = :black,
58-
markercolor = colors[j],
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label="")
60-
#plot!(batch_sizes, [0.1 for _ in 1:length(batch_sizes)];
61-
# color=:red, linestyle=:dot, label=false)
62-
max = metric == :time ? 1 : metric_max*1.1 # 1.0
63-
min = metric == :time ? -0.1 : 0.001 #minimum(metric_q2)*0.5
64-
plot!(dpi = 300,
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label = "",
66-
#xscale=:log2,
67-
#yscale=:log2,
68-
xticks = (batch_sizes, xticks_label),
69-
ylim=(min, max),
70-
xlabel = "Training Dataset Size (Sample Size)",
71-
ylabel = metric_labels[i])
72-
end
73-
plot!(legend=:topright)
74-
savefig("$res_path/$metric.png")
75-
end
76-
end
77-
78-
function plotmetrics2(res_path, metrics_filename)
1+
function plot_err_per_sample(res_path, metrics_filename)
792
# ---------------- Load & prep ----------------
803
df = CSV.read("$res_path/metrics.csv", DataFrame)
814
sort!(df, [:batch_size])
@@ -187,3 +110,81 @@ function plotmetrics2(res_path, metrics_filename)
187110
println(" - e_test_mae_by_sample.pdf")
188111
println(" - f_test_mae_by_sample.pdf")
189112
end
113+
114+
function plot_err_per_sample_2(res_path, metrics_filename)
115+
metrics = CSV.read("$res_path/$metrics_filename", DataFrame)
116+
117+
methods = reverse(unique(metrics.method))
118+
#methods = ["cur_sample", "kmeans_sample", "simple_random_sample"]
119+
120+
batch_sizes = unique(metrics.batch_size)
121+
batch_size_prop = unique(metrics.batch_size_prop)
122+
xticks_label = ("$b\n$(round(p*100, digits=3))%" for (b, p) in zip(batch_sizes, batch_size_prop))
123+
colors = palette(:tab10)
124+
metrics_cols = [:e_train_mae, :f_train_mae, :e_test_mae, :f_test_mae, :time]
125+
metric_labels = ["E MAE | eV/atom",
126+
"F MAE | eV/Å",
127+
"E MAE | eV/atom",
128+
"F MAE | eV/Å",
129+
"Time | s"]
130+
for (i, metric) in enumerate(metrics_cols)
131+
plot()
132+
metric_max = 0.0
133+
for (j, method) in enumerate(methods)
134+
metric_means = []; metric_se = []
135+
metric_q3 = []; metric_q2 = []; metric_q1 = []
136+
for batch_size in batch_sizes
137+
ms = metrics[ metrics.method .== method .&&
138+
metrics.batch_size .== batch_size , metric]
139+
140+
# Calculation of mean and standard error
141+
m = mean(ms)
142+
se = stdm(ms, m) / sqrt(length(ms))
143+
push!(metric_means, m)
144+
push!(metric_se, se)
145+
146+
# Calculation of quantiles
147+
qs = quantile(ms, [0.25, 0.5, 0.75])
148+
push!(metric_q3, qs[3])
149+
push!(metric_q2, qs[2])
150+
push!(metric_q1, qs[1])
151+
152+
metric_max = maximum([metric_max, maximum(metric_q3)])
153+
end
154+
plot!(batch_sizes,
155+
metric_q2,
156+
#metric_means,
157+
#ribbon = metric_se,
158+
ribbon = (metric_q2 .- metric_q1, metric_q3 .- metric_q2),
159+
#yerror = (metric_q2 .- metric_q1, metric_q3 .- metric_q2),
160+
color = colors[j],
161+
fillalpha=.05,
162+
label=method)
163+
plot!(batch_sizes,
164+
#metric_means,
165+
metric_q2,
166+
seriestype = :scatter,
167+
thickness_scaling = 1.35,
168+
markersize = 3,
169+
markerstrokewidth = 0,
170+
markerstrokecolor = :black,
171+
markercolor = colors[j],
172+
label="")
173+
#plot!(batch_sizes, [0.1 for _ in 1:length(batch_sizes)];
174+
# color=:red, linestyle=:dot, label=false)
175+
max = metric == :time ? 1 : metric_max*1.1 # 1.0
176+
min = metric == :time ? -0.1 : 0.001 #minimum(metric_q2)*0.5
177+
plot!(dpi = 300,
178+
label = "",
179+
#xscale=:log2,
180+
#yscale=:log2,
181+
xticks = (batch_sizes, xticks_label),
182+
ylim=(min, max),
183+
xlabel = "Training Dataset Size (Sample Size)",
184+
ylabel = metric_labels[i])
185+
end
186+
plot!(legend=:topright)
187+
savefig("$res_path/$metric.png")
188+
end
189+
end
190+

‎examples/atomistic/utils/utils.jl‎

Lines changed: 2 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -26,6 +26,6 @@ include("macros.jl")
2626
include("fitting-utils.jl")
2727
include("subtract_peratom_e.jl")
2828
#include("samplers.jl")
29-
include("plots.jl")
30-
include("plotmetrics.jl")
29+
include("plot-err-per-sample.jl")
30+
include("plot-err-ef.jl")
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‎src/StreamingSampling.jl‎

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -34,7 +34,7 @@ include("Sampling.jl")
3434
include("StreamMaxEnt.jl")
3535

3636

37-
export Sampler, StreamMaxEnt, compute_weights, sample
37+
export Sampler, StreamMaxEnt, compute_weights, sample, chunk_iterator
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3939
end # module
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