diff --git a/benchmarks/domains/CrabNet_AdvOpt.py b/benchmarks/domains/CrabNet_AdvOpt.py new file mode 100644 index 0000000000..17a42318e9 --- /dev/null +++ b/benchmarks/domains/CrabNet_AdvOpt.py @@ -0,0 +1,308 @@ +""" +@Time : 2024/11/06 16:21:18 +@Author : Rita Lyu +@Version : 1.0 +@Contact : ritalyu0817@gmail.com +@Desc : Crabnet hyperparameter benchmarking, a minimization task on Crabnet hyperparameters. + +Crabnet hyperparameter function with 20 continuous (treat as discrete for simplicity) and 3 categorical input. +This code interacts with an external API hosted on Hugging Face Spaces: +https://huggingface.co/spaces/AccelerationConsortium/crabnet-hyperparameter + +The external space might be asleep, and this code includes logic to wake it up +and retry until it becomes available or a retry limit is reached. +""" + +from __future__ import annotations + +from typing import TYPE_CHECKING +import time +import os +import numpy as np +import pandas as pd +from pandas import DataFrame + +from baybe.campaign import Campaign +from baybe.parameters import NumericalDiscreteParameter, CategoricalParameter, TaskParameter +from baybe.searchspace import SearchSpace +from baybe.targets import NumericalTarget, TargetMode +from baybe.recommenders.pure.nonpredictive.sampling import RandomRecommender +from baybe.simulation import simulate_scenarios +from baybe.utils.random import set_random_seed +from benchmarks.definition import ( + Benchmark, + ConvergenceExperimentSettings, +) + +# Wake up the Hugging Face space +from gradio_client import Client +client = Client("AccelerationConsortium/crabnet-hyperparameter") + +def wake_up_hfspace(client, max_retries=2, wait_time=150): + """ + Ensure the external Hugging Face space is awake before making predictions. + Args: + client: The Gradio Client instance. + max_retries: Maximum number of retries to wake up the space. + wait_time: Seconds to wait between retries. + Raises: + RuntimeError: If the space does not wake up after max_retries. + """ + for attempt in range(max_retries): + try: + # Attempt a simple request to check if the space is awake + client.predict(0, 0, 0, 0, 0, 0.3, 0, 0, 0, 0, + 0, 0, 0, 0, 0, 0, 0, 0, 0.1, 0.5, + "c1_0", "c2_0", "c3_0", + 0.5, api_name="/predict") + print("Hugging Face space is awake.") + return + except Exception as e: + print(f"Attempt {attempt + 1}: Space is asleep. Retrying in {wait_time} seconds...") + time.sleep(wait_time) + raise RuntimeError("Hugging Face space is still asleep after maximum retries.") + +wake_up_hfspace(client) + +def adv_opt(c1, c2, c3, x1, x2, x3, x4, x5, x6, x7, x8, x9, x10, x11, x12, x13, x14, x15, x16, x17, x18, x19, x20): + """Optimization function with 20 continuous variables and 3 categorical parameters.""" + result = client.predict( + x1, x2, x3, x4, x5, x6, x7, x8, x9, x10, + x11, x12, x13, x14, x15, x16, x17, x18, x19, x20, # Continuous variables + c1, c2, c3, # Categorical variables + 0.5, # Fidelity + api_name="/predict", + ) + return result['data'][0][0] # return y1 value only + +#%% +# Run this cell and above if "CrabNet_lookup_testing_y1.csv" and "CrabNet_lookup_training_y2.csv" are not provided +# or if you want to generate data for the benchmark + +# def generate_parameters(): +# while True: +# # Random float values for x1 to x20 between 0.0 and 1.0 +# params = {f"x{i}": np.random.uniform(0.0, 1.0) for i in range(1, 21)} + +# # Random categorical values for c1, c2, c3 +# params["c1"] = np.random.choice(["c1_0", "c1_1"]) +# params["c2"] = np.random.choice(["c2_0", "c2_1"]) +# params["c3"] = np.random.choice(["c3_0", "c3_1", "c3_2"]) + +# # Check constraints +# if params["x19"] < params["x20"] and params["x6"] + params["x15"] <= 1.0: +# return params + +# # Create DataFrame for 20 input data size in number_init_points +# data = [generate_parameters() for _ in range(20)] +# initial_points = pd.DataFrame(data) +# # make sure c1, c2, c3 are str type +# initial_points['c1'] = initial_points['c1'].apply(str) +# initial_points['c2'] = initial_points['c2'].apply(str) +# initial_points['c3'] = initial_points['c3'].apply(str) + +# # create a dataframe, that has initial points for y1 and y2 +# # add a Target column for y1/y2 value, and a Function column for the fucntion used +# lookup_training_y2 = initial_points.copy() +# lookup_training_y2['Target'] = lookup_training_y2.apply(lambda x: adv_opt_y2(**x), axis=1) +# lookup_training_y2['Function'] = "TrainingY2" + +# lookup_testing_y1 = initial_points.copy() +# lookup_testing_y1['Target'] = lookup_testing_y1.apply(lambda x: adv_opt_y1(**x), axis=1) +# lookup_testing_y1['Function'] = "TestingY1" + +# # save lookup_training_y2 and lookup_testing_y1 to csv +# lookup_testing_y1.to_csv("CrabNet_lookup_testing_y1.csv", index=False) +# lookup_training_y2.to_csv("CrabNet_lookup_training_y2.csv", index=False) +#%% +# import data +strHomeDir = os.getcwd() +df_trainingY2 = pd.read_csv(os.path.join(strHomeDir, "benchmarks", "domains", "CrabNet_lookup_training_y2.csv")) +df_testingY1 = pd.read_csv(os.path.join(strHomeDir, "benchmarks", "domains", "CrabNet_lookup_testing_y1.csv")) + +# concatenate the two dataframes +dfSearchSpace = pd.concat([df_testingY1, df_trainingY2], ignore_index=True) +# drop the "Target" column +dfSearchSpace = dfSearchSpace.drop(columns=["Target"]) + +def advopt(settings: ConvergenceExperimentSettings) -> DataFrame: + """Crabnet hyperparameter optimization with 20 discrete and 3 categorical input. + Compare across random, default, and no task parameter settings. + + Inputs: + x1-x20 discrete 0 ≤ xi ≤ 1 for i ∈ {1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20} + note: x1-x20 are continuous hyperparameters, treat as discrete for simplicity + + c1 categorical c1 ∈ {c1_0, c1_1} + c2 categorical c2 ∈ {c2_0, c2_1} + c3 categorical c3 ∈ {c3_0, c3_1, c3_2} + Output: continuous + Objective: Minimization + """ + # Define and create the search space + lstParameters = [] + lstParameters_noTask = [] + for col in dfSearchSpace.columns[:-4]: + # create a NumericalDiscreteParameter + temp_Parameter = NumericalDiscreteParameter( + name = col, + values=np.unique(dfSearchSpace[col]), + tolerance=0.0, + ) + # append the parameter to the list + lstParameters.append(temp_Parameter) + lstParameters_noTask.append(temp_Parameter) + + categorical_parameters = [ + CategoricalParameter(name='c1', values=['c1_0', 'c1_1'], encoding="OHE"), + CategoricalParameter(name='c2', values=['c2_0', 'c2_1'], encoding="OHE"), + CategoricalParameter(name='c3', values=['c3_0', 'c3_1', 'c3_2'], encoding="OHE"), + ] + lstParameters.extend(categorical_parameters) + lstParameters_noTask.extend(categorical_parameters) + + task_parameter = TaskParameter( + name="Function", + values=["TrainingY2", "TestingY1"], + active_values=["TestingY1"], + ) + + # append the task parameter to the list + lstParameters.append(task_parameter) + + search_space = SearchSpace.from_dataframe(dfSearchSpace, parameters=lstParameters) + searchspace_noTask = SearchSpace.from_dataframe(df_testingY1.drop(columns=['Target', 'Function']), parameters=lstParameters_noTask) + + # define objective + objective = NumericalTarget(name="Target", mode=TargetMode.MIN).to_objective() + + # Define the scenarios + scenarios: dict[str, Campaign] = { + "Random Recommender": Campaign( + searchspace=SearchSpace.from_dataframe( + df_testingY1.drop(columns=['Target', 'Function']), + parameters=lstParameters_noTask + ), + recommender=RandomRecommender(), + objective=objective, + ), + "Default Recommender": Campaign( + searchspace=SearchSpace.from_dataframe( + dfSearchSpace, + parameters=lstParameters, + ), + objective=objective, + ), + "noTask": Campaign( + searchspace=searchspace_noTask, + objective=objective, + ), + } + + # Simulate the scenarios + return simulate_scenarios( + scenarios, + df_testingY1, + batch_size=settings.batch_size, + n_doe_iterations=settings.n_doe_iterations, + n_mc_iterations=settings.n_mc_iterations, + impute_mode="error", + ) + + +def advopt_transfer_learning(settings: ConvergenceExperimentSettings) -> DataFrame: + """Crabnet hyperparameter optimization with 20 discrete and 3 categorical input. + Transfer learning with different initial data sizes. + + Inputs: + x1-x20 discrete 0 ≤ xi ≤ 1 for i ∈ {1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20} + note: x1-x20 are continuous hyperparameters, treat as discrete for simplicity + + c1 categorical c1 ∈ {c1_0, c1_1} + c2 categorical c2 ∈ {c2_0, c2_1} + c3 categorical c3 ∈ {c3_0, c3_1, c3_2} + Output: continuous + Objective: Minimization + """ + # Define and create the search space + lstParameters = [] + for col in dfSearchSpace.columns[:-4]: + # create a NumericalDiscreteParameter + temp_Parameter = NumericalDiscreteParameter( + name = col, + values=np.unique(dfSearchSpace[col]), + tolerance=0.0, + ) + # append the parameter to the list + lstParameters.append(temp_Parameter) + + categorical_parameters = [ + CategoricalParameter(name='c1', values=['c1_0', 'c1_1'], encoding="OHE"), + CategoricalParameter(name='c2', values=['c2_0', 'c2_1'], encoding="OHE"), + CategoricalParameter(name='c3', values=['c3_0', 'c3_1', 'c3_2'], encoding="OHE"), + ] + lstParameters.extend(categorical_parameters) + + task_parameter = TaskParameter( + name="Function", + values=["TrainingY2", "TestingY1"], + active_values=["TestingY1"], + ) + + # append the task parameter to the list + lstParameters.append(task_parameter) + + # define objective + objective = NumericalTarget(name="Target", mode=TargetMode.MIN).to_objective() + + for n in (50, 100, 500, 700, 1000): + search_space = SearchSpace.from_dataframe(dfSearchSpace, parameters=lstParameters) + + campaign_temp = Campaign(searchspace=search_space, objective=objective) + initial_data_temp = [df_trainingY2.sample(n) for _ in range(settings.n_mc_iterations)] + + return simulate_scenarios( + {f"{n} Initial Data": campaign_temp}, + df_testingY1, + initial_data=initial_data_temp, + batch_size=settings.batch_size, + n_doe_iterations=settings.n_doe_iterations, + impute_mode="error", + ) + +#%% +benchmark_config = ConvergenceExperimentSettings( + batch_size=1, + n_doe_iterations=30, + n_mc_iterations=5, +) + +# Define the benchmark +crabnet_benchmark = Benchmark( + function=advopt, + best_possible_result=None, + settings=benchmark_config, + optimal_function_inputs=None, +) + +crabnet_transfer_learning_benchmark = Benchmark( + function=advopt_transfer_learning, + best_possible_result=None, + settings=benchmark_config, + optimal_function_inputs=None, +) + + +if __name__ == "__main__": + # Describe the benchmark task + print("CrabNet optimization is a minimization task by tuning 20 numerical and 3 categorical hyperparameters.") + print("The numerical hyperparameters include number of attention layers, learning rate, step size of epochs, etc.") + print("Details can be found in Table 1 of Baird, S. G.; Liu, M.; Sparks, T. D. High-Dimensional Bayesian Optimization of 23 Hyperparameters over 100 Iterations for an Attention-Based Network to Predict Materials Property: A Case Study on CrabNet Using Ax Platform and SAASBO. Computational Materials Science 2022, 211, 111505.") + print("The categorical hyperparameters include boolean values for bias residual network, loss function, and elemental feature vector.") + print("The numerical hyperparameters are normalized to range [0.0, 1.0], while the categorical hyperparameters are one-hot encoded.") + print("") + print("The objective is to minimize y1, RMSE, of the CrabNet hyperparameter function. If y1 is greater than 0.2, the result is coonsider bad.") + print("") + print("CrabNet benchmark compares across random, default, and no task parameter set up. ") + print("") + print("CrabNet transfer learning benchmark compares across different initialized data sizes. 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a/benchmarks/domains/__init__.py +++ b/benchmarks/domains/__init__.py @@ -1,10 +1,13 @@ -"""Benchmark domains.""" - -from benchmarks.definition.config import Benchmark -from benchmarks.domains.synthetic_2C1D_1C import synthetic_2C1D_1C_benchmark - -BENCHMARKS: list[Benchmark] = [ - synthetic_2C1D_1C_benchmark, -] - -__all__ = ["BENCHMARKS"] +"""Benchmark domains.""" + +from benchmarks.definition.config import Benchmark +from benchmarks.domains.synthetic_2C1D_1C import synthetic_2C1D_1C_benchmark +from benchmarks.domains.CrabNet_AdvOpt import crabnet_benchmark, crabnet_transfer_learning_benchmark + +BENCHMARKS: list[Benchmark] = [ + synthetic_2C1D_1C_benchmark, + crabnet_benchmark, + crabnet_transfer_learning_benchmark +] + +__all__ = ["BENCHMARKS"]