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Benjamin K Miller

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3 papers

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NeurIPS Conference 2025 Conference Paper

Adjoint Schrödinger Bridge Sampler

Guan-Horng Liu
Jaemoo Choi
Yongxin Chen
Benjamin K Miller
Ricky T. Q. Chen

Computational methods for learning to sample from the Boltzmann distribution—where the target distribution is known only up to an unnormalized energy function—have advanced significantly recently. Due to the lack of explicit target samples, however, prior diffusion-based methods, known as diffusion samplers, often require importance-weighted estimation or complicated learning processes. Both trade off scalability with extensive evaluations of the energy and model, thereby limiting their practical usage. In this work, we propose Adjoint Schrödinger Bridge Sampler (ASBS), a new diffusion sampler that employs simple and scalable matching-based objectives yet without the need to estimate target samples during training. ASBS is grounded on a mathematical model—the Schrödinger Bridge—which enhances sampling efficiency via kinetic-optimal transportation. Through a new lens of stochastic optimal control theory, we demonstrate how SB-based diffusion samplers can be learned at scale via Adjoint Matching and prove convergence to the global solution. Notably, ASBS generalizes the recent Adjoint Sampling (Havens et al. , 2025) to arbitrary source distributions by relaxing the so-called memoryless condition that largely restricts the design space. Through extensive experiments, we demonstrate the effectiveness of ASBS on sampling from classical energy functions, amortized conformer generation, and molecular Boltzmann distributions. Codes are available at https: //github. com/facebookresearch/adjoint_samplers

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NeurIPS Conference 2022 Conference Paper

Contrastive Neural Ratio Estimation

Benjamin K Miller
Christoph Weniger
Patrick Forré

Likelihood-to-evidence ratio estimation is usually cast as either a binary (NRE-A) or a multiclass (NRE-B) classification task. In contrast to the binary classification framework, the current formulation of the multiclass version has an intrinsic and unknown bias term, making otherwise informative diagnostics unreliable. We propose a multiclass framework free from the bias inherent to NRE-B at optimum, leaving us in the position to run diagnostics that practitioners depend on. It also recovers NRE-A in one corner case and NRE-B in the limiting case. For fair comparison, we benchmark the behavior of all algorithms in both familiar and novel training regimes: when jointly drawn data is unlimited, when data is fixed but prior draws are unlimited, and in the commonplace fixed data and parameters setting. Our investigations reveal that the highest performing models are distant from the competitors (NRE-A, NRE-B) in hyperparameter space. We make a recommendation for hyperparameters distinct from the previous models. We suggest a bound on the mutual information as a performance metric for simulation-based inference methods, without the need for posterior samples, and provide experimental results.

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NeurIPS Conference 2021 Conference Paper

Truncated Marginal Neural Ratio Estimation

Benjamin K Miller
Alex Cole
Patrick Forré
Gilles Louppe
Christoph Weniger

Parametric stochastic simulators are ubiquitous in science, often featuring high-dimensional input parameters and/or an intractable likelihood. Performing Bayesian parameter inference in this context can be challenging. We present a neural simulation-based inference algorithm which simultaneously offers simulation efficiency and fast empirical posterior testability, which is unique among modern algorithms. Our approach is simulation efficient by simultaneously estimating low-dimensional marginal posteriors instead of the joint posterior and by proposing simulations targeted to an observation of interest via a prior suitably truncated by an indicator function. Furthermore, by estimating a locally amortized posterior our algorithm enables efficient empirical tests of the robustness of the inference results. Since scientists cannot access the ground truth, these tests are necessary for trusting inference in real-world applications. We perform experiments on a marginalized version of the simulation-based inference benchmark and two complex and narrow posteriors, highlighting the simulator efficiency of our algorithm as well as the quality of the estimated marginal posteriors.

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