diff --git a/.gitignore b/.gitignore index 82f9275..ac8e288 100644 --- a/.gitignore +++ b/.gitignore @@ -25,6 +25,7 @@ share/python-wheels/ .installed.cfg *.egg MANIFEST +.DS_Store # PyInstaller # Usually these files are written by a python script from a template diff --git a/bax_algorithms/amortized_boed.py b/bax_algorithms/amortized_boed.py new file mode 100644 index 0000000..a599104 --- /dev/null +++ b/bax_algorithms/amortized_boed.py @@ -0,0 +1,129 @@ +import torch +from xopt.generator import Generator +from xopt import VOCS + + +class AmortizedBOEDGenerator(Generator): + """ + Amortized Bayesian Optimal Experimental Design generator using a pre-trained neural network. + + Attributes: + ----------- + device : str + Device to run the model on ('cpu' or 'cuda'). + theta_range : tuple + Range of theta values where the model is valid. + """ + + device: str = 'cpu' + max_measure: int = 20 # TODO: make this configurable + n_thetas: int = 100 # TODO: make this configurable + theta_range: tuple = (0.0, 100) + + # These are not Pydantic fields - they're set in __init__ + model: torch.jit.ScriptModule = None + + def __init__(self, model_path: str, vocs=None, **kwargs): + """Initialize generator with a TorchScript model.""" + super().__init__(vocs=vocs, **kwargs) + # Load the traced TorchScript model + self.model = torch.jit.load(model_path, map_location=self.device) + self.model.eval() + # Generate theta values within the specified range + self.__dict__['theta_values'] = torch.linspace( + self.theta_range[0], self.theta_range[1], steps=self.n_thetas + ).unsqueeze(1).float() + + def pad(self, tensor: torch.Tensor) -> torch.Tensor: + """Pad the input tensor to the maximum measurement size.""" + pad_size = self.max_measure - tensor.shape[1] + if pad_size > 0: + padding = torch.zeros(tensor.shape[0], pad_size, tensor.shape[2]).float() + return torch.cat([tensor, padding], dim=1) + return tensor + + def generate(self, n_candidates: int = 1) -> list[dict]: + # Unpack current internal state of the generator + xi = torch.tensor(self.data[self.vocs.variable_names].values).float().unsqueeze(0) + y_obs = torch.tensor(self.data[self.vocs.observable_names].values).float().unsqueeze(0) + # # Pad xi and y_obs to max_measure + # xi = self.pad(xi) + # y_obs = self.pad(y_obs) + # Iterate to generate candidates + candidates = [] + # TODO: vectorize over n_candidates + for _ in range(n_candidates): + # Sample noise (traced models can't use torch.randn inside) + noise = torch.randn(1, xi.shape[-1]).float() # TODO: assumes 1D design for now + with torch.no_grad(): + candidate, log_probs = self.model(self.theta_values, y_obs, xi, noise) + candidates.append({self.vocs.variable_names[0]: candidate.item()}) + return candidates + + +if __name__ == "__main__": + import matplotlib.pyplot as plt + from xopt import VOCS + from xopt import Xopt, Evaluator + import numpy as np + + + # define the function + def exp2_piecewise(x, A1, tau1, A2, tau2, T0): + """ + Piecewise double-exponential (numpy version): + y(x) = 0, x < T0 + = A1*exp(-(x-T0)/tau1) + A2*exp(-(x-T0)/tau2) - (A1+A2), x >= T0 + This enforces y=0 at x=T0. + """ + y_model = np.zeros_like(x, dtype=float) + mask = x >= T0 + x_shift = np.maximum(x - T0, 0.0) + y_model[mask] = ( + A1 * np.exp(-x_shift[mask] / tau1) + + A2 * np.exp(-x_shift[mask] / tau2) + - (A1 + A2) + ) + return y_model + + + # visualize the ground truth function + A1 = 3.0 + tau1 = 0.5 + A2 = 8.0 + tau2 = 2.0 + sigma = 1.0 + ground_truth_x0 = 30.0 + test_x = torch.linspace(-10, 100, 100) + + fig, ax = plt.subplots() + ax.plot(test_x, exp2_piecewise(test_x, A1=A1, tau1=tau1, A2=A2, tau2=tau2, T0=ground_truth_x0)) + + # TODO: How to set first design point? + vocs = VOCS(variables={"x": [-10, 100]}, observables=["y"]) + + generator = AmortizedBOEDGenerator( + vocs=vocs, + model_path="examples/fixtures/model_traced.pt" + ) + + evaluator = Evaluator( + function=lambda x: { + "y": float( + exp2_piecewise(torch.tensor(x["x"]), A1=A1, tau1=tau1, A2=A2, tau2=tau2, T0=ground_truth_x0) + (2 * sigma * np.random.rand() - sigma) + ) + } + ) + + X = Xopt(vocs=vocs, generator=generator, evaluator=evaluator) + + init_point = X.vocs.grid_inputs(1) + # Replace with a fixed initial point for reproducibility + init_point["x"][0] = 100 + X.evaluate_data(init_point) + + for _ in range(generator.max_measure - 1): + X.step() + + X.data.plot.scatter(x="x", y="y", ax=ax, color="red") + plt.show() diff --git a/examples/fixtures/model_traced.pt b/examples/fixtures/model_traced.pt new file mode 100644 index 0000000..1a05b8f Binary files /dev/null and b/examples/fixtures/model_traced.pt differ diff --git a/pixi.lock b/pixi.lock new file mode 100644 index 0000000..2c88665 --- /dev/null +++ b/pixi.lock @@ -0,0 +1,3673 @@ +version: 6 +environments: + default: + channels: + - url: https://conda.anaconda.org/conda-forge/ + packages: + linux-64: + - conda: https://conda.anaconda.org/conda-forge/linux-64/_openmp_mutex-4.5-7_kmp_llvm.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/alsa-lib-1.2.14-hb9d3cd8_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/annotated-types-0.7.0-pyhd8ed1ab_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/botorch-0.16.1-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/brotli-1.2.0-hed03a55_1.conda + - 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