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Update analysis
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@marcosfelt
marcosfelt committed Jul 25, 2023
1 parent 69606a1 commit 35692ff
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Showing 6 changed files with 172 additions and 655 deletions.
Binary file added figures/EI/baumgartner_suzuki_reizman_suzuki_case_2_optimization_uncertainty.png
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Binary file added figures/qNEI/baumgartner_suzuki_reizman_suzuki_case_2_optimization_uncertainty.png
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6 changes: 3 additions & 3 deletions multitask/visualization/cn_figures.py
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Original file line number Diff line number Diff line change
Expand Up @@ -3,7 +3,7 @@
"""
from .plots import (
get_wandb_run_dfs,
make_yld_comparison_plot,
make_comparison_plot,
make_categorical_comparison_plot,
)
from summit import *
Expand Down Expand Up @@ -137,7 +137,7 @@ def baumgartner_cn_auxiliary_one_baumgartner_cn(

# Make yield subplot
ax_yld = fig_yld.add_subplot(4, 3, k)
make_yld_comparison_plot(
make_comparison_plot(
dict(results=stbo_dfs, label="STBO", color="#a50026"),
dict(results=stbo_head_start_dfs, label="STBO HS", color="#FDAE61"),
dict(results=mtbo_dfs, label="MTBO", color="#313695"),
Expand Down Expand Up @@ -333,7 +333,7 @@ def baumgartner_cn_auxiliary_all_baumgartner_cn(

# Make yield subplot
ax = fig_yld.add_subplot(1, 4, i)
make_yld_comparison_plot(
make_comparison_plot(
dict(results=stbo_dfs, label="STBO", color="#a50026"),
dict(results=stbo_head_start_dfs, label="STBO HS", color="#FDAE61"),
dict(results=mtbo_dfs, label="MTBO", color="#313695"),
Expand Down
19 changes: 13 additions & 6 deletions multitask/visualization/plots.py
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Original file line number Diff line number Diff line change
Expand Up @@ -19,17 +19,23 @@ def make_average_plot(
ax: Axes,
label: Optional[str] = None,
color: Optional[str] = None,
bounds: Optional[List[float]] = None,
dropna: bool = True,
):
yields = [df[output_name] for df in results]
if dropna:
yields = [df.dropna() for df in yields]
yields = np.array(yields)
mean_yield = np.mean(yields, axis=0)
std_yield = np.std(yields, axis=0)
x = np.arange(1, len(mean_yield) + 1, 1).astype(int)
ax.plot(x, mean_yield, label=label, linewidth=4, c=color)
top = mean_yield + 1.96 * std_yield
bottom = mean_yield - 1.96 * std_yield
bottom = np.clip(bottom, 0, 100)
top = np.clip(top, 0, 100)
if bounds is None:
bounds = [0, 100]
bottom = np.clip(bottom, bounds[0], bounds[1])
top = np.clip(top, bounds[0], bounds[1])
ax.fill_between(
x,
bottom,
Expand Down Expand Up @@ -59,8 +65,8 @@ def make_repeats_plot(
)


def make_yld_comparison_plot(
*args, output_name: str, ax: Axes, plot_type: str = "average"
def make_comparison_plot(
*args, output_name: str, ax: Axes, plot_type: str = "average", n_experiments:int=20
):
for arg in args:
if plot_type == "average":
Expand All @@ -70,6 +76,7 @@ def make_yld_comparison_plot(
ax,
label=arg["label"],
color=arg.get("color"),
bounds=arg.get("bounds"),
)
elif plot_type == "repeats":
make_repeats_plot(
Expand All @@ -86,8 +93,8 @@ def make_yld_comparison_plot(
ax.legend(prop=fontdict, framealpha=0.0)
else:
ax.legend(prop=fontdict)
ax.set_xlim(0, 20)
ax.set_xticks(np.arange(0, 20, 2).astype(int))
ax.set_xlim(0, n_experiments)
ax.set_xticks(np.arange(0, n_experiments, 2).astype(int))
ax.tick_params(direction="in")
return ax

Expand Down
14 changes: 7 additions & 7 deletions multitask/visualization/suzuki_figures.py
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Original file line number Diff line number Diff line change
Expand Up @@ -3,7 +3,7 @@
"""
from multitask.etl.etl_baumgartner_suzuki import ligands, pre_catalysts
from .plots import (
make_yld_comparison_plot,
make_comparison_plot,
make_categorical_comparison_plot,
get_wandb_run_dfs,
)
Expand Down Expand Up @@ -128,7 +128,7 @@ def baumgartner_suzuki_auxiliary_one_reizman_suzuki(

# Make yield comparison subplot
ax_yld = fig_yld.add_subplot(1, 4, k)
make_yld_comparison_plot(
make_comparison_plot(
dict(results=stbo_dfs, label="STBO", color="#a50026"),
dict(results=stbo_head_start_dfs, label="STBO HS", color="#FDAE61"),
dict(results=mtbo_dfs, label="MTBO", color="#313695"),
Expand Down Expand Up @@ -307,7 +307,7 @@ def baumgartner_suzuki_auxiliary_all_reizman_suzuki(
][:num_repeats]

# Make comparison subplot
make_yld_comparison_plot(
make_comparison_plot(
dict(results=stbo_dfs, label="STBO", color="#a50026"),
dict(results=stbo_head_start_dfs, label="STBO HS", color="#FDAE61"),
dict(results=mtbo_dfs, label="MTBO", color="#313695"),
Expand Down Expand Up @@ -484,7 +484,7 @@ def reizman_suzuki_auxiliary_one_baumgartner_suzuki(

# Make subplot
ax_yld = fig_yld.add_subplot(1, 4, k)
make_yld_comparison_plot(
make_comparison_plot(
dict(results=stbo_dfs, label="STBO", color="#a50026"),
dict(results=stbo_head_start_dfs, label="STBO HS", color="#FDAE61"),
dict(results=mtbo_dfs, label="MTBO", color="#313695"),
Expand Down Expand Up @@ -674,7 +674,7 @@ def reizman_suzuki_auxiliary_one_reizman_suzuki(

# Make subplot
ax_yld = fig_yld.add_subplot(4, 3, k)
make_yld_comparison_plot(
make_comparison_plot(
dict(results=stbo_dfs, label="STBO", color="#a50026"),
dict(results=stbo_head_start_dfs, label="STBO HS", color="#FDAE61"),
dict(results=mtbo_dfs, label="MTBO", color="#313695"),
Expand Down Expand Up @@ -864,7 +864,7 @@ def reizman_suzuki_auxiliary_all_baumgartner_suzuki(

# Make subplot
ax_yld = fig_yld.add_subplot(1, 4, k)
make_yld_comparison_plot(
make_comparison_plot(
dict(results=stbo_dfs, label="STBO", color="#a50026"),
dict(results=stbo_head_start_dfs, label="STBO HS", color="#FDAE61"),
dict(results=mtbo_dfs, label="MTBO", color="#313695"),
Expand Down Expand Up @@ -1057,7 +1057,7 @@ def reizman_suzuki_auxiliary_all_reizman_suzuki(

# Make subplot
ax_yld = fig_yld.add_subplot(1, 4, k)
make_yld_comparison_plot(
make_comparison_plot(
dict(results=stbo_dfs, label="STBO", color="#a50026"),
dict(results=stbo_head_start_dfs, label="STBO HS", color="#FDAE61"),
dict(results=mtbo_dfs, label="MTBO", color="#313695"),
Expand Down
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