Aleksandar Arandjelovic, Pavel V. Shevchenko, George Tzougasq-fin.RM stat.ML
Bayesian inference in compound loss models must often be repeated across policies, market scenarios, and prior specifications. Outside conjugate cases, this may require repeated numerical integration or Markov chain Monte Carlo (MCMC). We formulate this problem as amortized posterior approximation and construct a conditional Wasserstein generative adversarial network conditioned on sufficient statistics, prior mean and coefficient of variation, and mixture weights of prior families. Notably, a single shared generator is able to approximate the posterior laws of both the Poisson intensity and the Pareto shape parameter under mixtures of Gamma, inverse-Gaussian, and lognormal priors. We assess the approximation by simulation-based calibration and by comparisons with analytical posteriors, deterministic quadrature, and extensive MCMC simulations. In an application to data on extreme natural catastrophe losses, we produce rolling one-year posterior predictive distributions, and examine the effects of heavy-tailed severity and prior-family uncertainty on aggregate tail risk.
Iterated Function Systems (IFS) generate self-similar fractals from a few contractive affine maps. The forward map from parameters to images is computationally inexpensive and well understood, whereas the inverse problem of estimating maps from an image is difficult and is typically handled by per-image optimization. We replace this loop with a single forward pass of a learned estimator that predicts the affine-map set directly from a visit-frequency density map, thereby amortizing the inverse problem. The design follows two constraints. First, density maps do not uniquely identify IFS parameters, so evaluation is based on reconstruction rather than parameter recovery; unordered map sets are handled by Hungarian matching, and ground-truth parameters provide a stable training surrogate. Second, the fully known forward model lets us generate exact synthetic training pairs and also supports image-only test-time refinement. On in-distribution tests, amortized initialization plus a few refinement steps lies on a better quality--speed frontier than equal-budget random-initialized per-image optimization, and a 30-step refinement (about $0.56$ s per sample) remains better than a doubled-budget baseline. Extending optimization to 1000 steps shows that the benefit is not only speed: amortized initialization reaches high-quality reconstructions more frequently than random starts. On real images (MNIST and Fashion-MNIST), it improves density metrics on average over a published per-image optimizer while being roughly 12 to 2600 times faster.
Nhan D. Nguyen, Bao Phamcs.LG math-ph q-bio.BM q-bio.QM
Single-particle cryo-electron microscopy (cryo-EM) pose estimation is traditionally solved anew for each dataset, where iterative refinement is done from scratch while the estimator learns to store the molecule in its weights. In this work, we show that pose inference is a generalizable, specimen-agnostic operation when conditioned explicitly on a reference volume. We introduce ARCHER, an amortized contrastive classifier that models the pose posterior over a discrete rotation grid. Trained across a variety of protein structures, it operates zero-shot without retraining per structure. This transferability is grounded in Fourier-space information mechanics, where all specimen dependence is captured by the reference structure's power spectrum and spatial extent. ARCHER achieves a median angular error of 5.0° on 100 held-out test structures and 2.5° on experimental particles, matching dedicated estimators within 0.16 Å in 3D reconstruction. Crucially, downstream conformational signal is preserved. The leading conformational coordinate correlates at 0.97 with deposited benchmarks, faithfully reconstructing free-energy basins and mobile domains. These results overall demonstrate that cryo-EM pose estimation can be generalized across different structures.
Kernel density estimation converts finite samples into probability densities, but its performance depends critically on bandwidth selection. Classical selectors prescribe the sample-to-bandwidth rule analytically or asymptotically, or solve a new optimization for each sample. An amortized framework is proposed that instead learns this mapping across a distribution of density-estimation tasks by optimizing the logarithmic score. A truncated-and-renormalized bounded-support formulation enables stable learning across heterogeneous tasks, while affine standardization allows a selector trained on a single reference interval to transfer across bounded intervals. Experiments under Gaussian sampling, a multi-family benchmark, and randomized Gaussian-mixture training show that the amortized selector consistently and substantially outperforms Silverman's rule, the Sheather--Jones selector, and least-squares cross-validation, with especially large gains in small and heterogeneous samples. Finite Gaussian mixtures provide a generic training mechanism supported by their $L^1$ approximation property. Selectors trained in this way generalize strongly across different density structures, allowing the same trained selector to be applied directly to finite samples from unknown densities without specifying or fitting a distributional family. This combination of broad applicability and strong empirical performance makes the framework attractive for a wide range of applications in which finite samples or ensembles must be converted into continuous probability densities.
Computing Nash equilibria in interdependent security (IDS) games on networks is computationally expensive: best-response dynamics may need hundreds of iterations per instance, and downstream tasks such as auditing, stress-testing, and incentive design often require repeatedly re-solving the game under parameter perturbations. We propose BRAID, a Best-Response Amortized Iterative Dynamics model that uses a weight-tied iterative graph neural network to learn a direct map from game parameters to Nash equilibrium effort profiles, replacing iterative best response computation with a single forward pass that is up to 43X faster per instance. BRAID is derived from the best-response fixed-point structure of IDS games: its SUM aggregation reflects additive neighbor coupling, and a weight-tied gated recurrent unit (GRU) mirrors a damped best-response update. The same architecture applies across IDS specifications that vary investment-cost curvature and neighborhood aggregation, including log-linear, quadratic-cost, and log constant-elasticity-of-substitution (CES) utilities. Beyond equilibrium prediction, BRAID also recovers how equilibrium efforts change under perturbations to game parameters, including costs and network edge weights. We make this sensitivity recovery an explicit evaluation target and introduce two training strategies, interior-equilibrium training and input-noise regularization, that improve the local behavior of the learned equilibrium map without using sensitivity labels. Experiments show that BRAID effectively predicts Nash equilibria and recovers equilibrium sensitivities across utility specifications and network sizes.
Tiago da Silva, Esmeralda S. Whitammer, Salem Lahloucs.LG
We consider the problem of sampling compositional and discrete objects from a given unnormalized posterior distribution. Notably, recent studies have shown that this problem can be efficiently solved by learning a deterministic Markov Decision Process (MDP) that progressively builds each object in proportion to the posterior. In this work, however, we demonstrate that the Markovian assumption can both hamper signal propagation during training and catastrophically reduce the learned sampler's expressivity due to state aliasing. To address these issues, we propose lifting the MDP with a learnable latent dynamical system that allows the underlying policy to depend on the entire past trajectory---and not only on the current state. In view of this, we refer to the resulting method as path-dependent discrete amortized inference. Importantly, we provably extend existing learning algorithms for discrete amortized samplers to our setting. In experiments on standard benchmark problems, we also show that our approach often leads to faster learning convergence and improved state space exploration relatively to prior techniques.
Generative Flow Networks (GFlowNets) have emerged as a flexible framework for amortised inference over discrete and mixed discrete-continuous objects, requiring only an unnormalised target density specified through a reward. In this work, we formulate forward-policy training in GFlowNets through the information geometry of the induced trajectory sampler. Treating the forward policy as an induced trajectory sampler, we show that its intrinsic first-order geometry is given by the Fisher-Rao metric of the trajectory family, and that the associated natural gradient provides the canonical local update whenever the corresponding Fisher information is computable or accurately approximable. We derive an exact decomposition of the trajectory Fisher into per-step conditional second moments, which clarifies when temporal score interactions vanish and when dense couplings remain under shared parameterisation. This leads to three computational regimes: settings with tractable exact Fisher information, settings where Monte Carlo estimators of the expected Fisher are sufficient, and structure-exploitable settings in which target locality or factorisation yields accurate approximations of the Fisher expectation. In the latter case, graphical-model tools such as exact marginalisation, separator methods, and belief propagation provide principled surrogates for natural-gradient updates. The resulting framework turns target structure into optimisation geometry and yields a tractable route to structure-aware forward-policy training in GFlowNets. We illustrate the framework empirically through examples comparing convergence and exploration behaviour under Riemannian and Euclidean optimisation.
With AI systems gaining more access to individuals' information, it is important to protect privacy when reporting statistical answers. Equally important is to privatize the reporting of uncertainty in such answers. To this end, we adopt a Bayesian likelihood-free framework and make simulation from the posterior private. In particular, we propose a new private instantiation of the Bayesian bootstrap using a blocking strategy. Rather than assigning idiosyncratic random weights to each individual, we randomly group individuals and assign a single weight to each group. By concealing individuals' contributions within a group, we fortify differential privacy gates. We harness amortized inference that decouples private learning from posterior sampling. A push-forward map from observation weights to posterior samples is learned privately by adding calibrated noise during training. Subsequent posterior draws require no additional privacy and computation budget. We call the resulting method the Private Generative Bayesian Bootstrap (PGBB). We establish a differential privacy guarantee, analyze convergence to the non-private blocked-bootstrap target, and quantify the discrepancy between the ordinary and blocked Bayesian-bootstrap posteriors. In addition, we derive data-free tuning of the block Dirichlet concentration parameter that restores posterior dispersion asymptotically. We also show a single fit of PGBB can support a family of loss-based decision rules simultaneously without additional privacy cost. In simulations and in applications to U.S. Census returns to schooling and U.S. natality birthweight quantiles, PGBB gives competitive private uncertainty quantification and improves over private Bayesian alternatives that require a specified data-generating model in common settings.
Manisha Dubey, Rimvydas Rubavicius, N. Siddharth +1cs.AI stat.ML
Computational cognitive modeling seeks to infer latent cognitive mechanisms underlying observed behavior. Bayesian inverse planning provides a principled framework for such inference, but its success depends critically on the experimental environment. Existing approaches typically treat environments as fixed, leaving open the question of which cognitive experiments are most informative for cognition parameter inference. We formulate the design of cognitive planning experiments as a Bayesian Experimental Design (BED) problem, treating the experimental environment as the design variable. We establish an exact Monte Carlo BED benchmark and introduce an amortized Bayesian experimental design framework for efficient posterior inference and design evaluation. Experiments on the Mouselab-MDP process-tracing paradigm show that amortized BED closely matches the environment rankings of exact Monte Carlo BED while substantially reducing computational cost. We further show that no single environment is uniformly optimal across cognitive inference objectives, revealing trade-offs between expected information gain, posterior recoverability, and information efficiency. These results provide a principled framework for designing informative cognitive experiments for Bayesian parameter inference.
Finite-horizon optimal stopping is a central problem in early time-series classification, where a system must decide at each sequence prefix whether the expected benefit of another observation justifies its acquisition cost. Existing data-driven backward-induction methods typically solve each cost-horizon operating point separately, so changing operating conditions requires repeated optimization and separate model stacks, making continuous cost adaptation and multi-horizon deployment inefficient. We propose CC-AOS (Cost- and Horizon-Conditioned Amortized Optimal Stopping), a structured amortized solver for a family of finite-horizon stopping problems with continuous costs and multiple horizons. CC-AOS learns a shared continuation-value model conditioned on the current state, absolute time, remaining horizon, and acquisition cost through joint amortized fitted backward induction. We establish that the exact value and continuation functions are nondecreasing, concave, and horizon-dependently Lipschitz in cost, encode these properties in the model architecture, and derive residual-based bounds on value and policy errors. Experiments on controlled Gaussian and time-varying non-Gaussian processes and the FordA engine-noise time-series benchmark compare CC-AOS with representative per-operating-point backward-induction solvers and tuned static stopping rules. At six unseen FordA cost-horizon pairs, one CC-AOS checkpoint achieved a lower terminal-risk-plus-sampling-cost objective than independently fitted Convex Function Learning at all six pairs, with an average reduction of 15.75 percent, while matching the tuned static thresholds on average.
Empirical Bayes (EB) performs simultaneous inference across many related latent variables. Classical EB assumes that the likelihood p(x | z) is tractable. In many scientific applications, however, the likelihood is available only through a simulator. This paper develops EB for such implicit likelihoods. We introduce simulation-based empirical Bayes (SBEB), which connects nonparametric EB to simulation-based inference (SBI). SBEB computes EB estimates without an explicit density by using the observed data, simulator samples, and an amortized inference network. SBEB iteratively refines the fitted EB prior toward the population prior. With several scientific simulators and real-world data, we demonstrate that SBEB improves accuracy over SBI with a fixed prior.
Efron's bootstrap is the default tool for estimating the sampling distribution of a statistic, yet it is provably inconsistent for maxima of bounded-support distributions, means under infinite variance, extreme quantiles, and tail-index estimators. The classical remedies, the m-out-of-n bootstrap and subsampling, require rate corrections that depend on unknown parameters and behave erratically at realistic sample sizes. We propose an amortized alternative: a neural network is trained on simulated datasets drawn from a prior over a distribution family, using single independent draws of the root T_n - T(F) scored by the pinball loss, a proper scoring rule whose population minimizer is the posterior-predictive law of the root. At test time, a single forward pass maps one dataset of n = 200 observations to its full sampling-distribution estimate, from which confidence intervals follow directly. On four canonical bootstrap-failure problems (bounded-support maximum, alpha-stable mean, Pareto tail index, and 99% value-at-risk under tempered stable returns), the method attains nominal 95% coverage, beats every feasible classical method in Wasserstein distance to the true sampling distribution, and captures over 97% of the achievable improvement where the exact Bayes-optimal answer is computable. For the value-at-risk problem no distribution-free method can reach nominal coverage at all; the learned method attains 94.7%. A single universal network with a statistic token matches all four specialists, and on real daily market returns the unchanged model averages 0.87 coverage against 0.73 for the bootstrap, as predicted by our out-of-family analysis.
Ruilin Zhang, Louis Tao, Zhuo-Cheng Xiaoq-bio.QM cs.LG nlin.CD q-bio.NC
Models of complex systems often have many parameters, yet are constrained by far fewer experimentally accessible observables: similar activity can emerge from coordinated parameter changes. We formalize these compatible parameter sets as \emph{viable parameter manifolds}: the inverse images of a system's target dynamical behaviors under a parameter-to-feature map. The relevant codimension is not the number of reported features, but the effective rank of that map at the target scale. Co-varying features lower the codimension, while poor conditioning, high curvature, or regime mixing degrade learnability. We train conditional score-based diffusion models on simulated parameter--feature pairs and use them as amortized samplers of prior-weighted viable sets. In the Lorenz system, scalar trajectory statistics generate thin viable sheets, and two-feature conditioning localizes a transition-adjacent corridor. In the Izhikevich neuron model, four firing descriptors lie close to a nearly two-dimensional family of features, and the learned inverse images reveal distinct regular and irregular compensation geometries. In a recent ODE reduction of finite spiking networks, the same framework reveals excitatory--inhibitory compensation, timescale--coupling tradeoffs, and input-dependent viable manifolds across 4--12 parameter dimensions. In this view, robustness, compensation, and hidden parameter dependencies are organized as inverse geometry, with diffusion models providing practical tools for sampling, visualizing, and interrogating that geometry.
Hierarchical predictive coding provides an interpretable framework for perception as error-driven inference in multi-layer models, while sparse coding imposes parsimonious latent representations through explicit sparsity constraints. Their combination yields hierarchical sparse predictive coding models with appealing computational and neuroscientific properties, but practical use is often limited by the cost of iterative latent inference. In such models, each input may require many recurrent refinement steps before a useful sparse representation is obtained, and this burden becomes more severe as the hierarchy deepens. We study this bottleneck by comparing training-and-inference procedures that share the same hierarchical sparse objective formulation and architecture but use different latent-inference mechanisms. The comparison includes classical iterative inference based on ISTA, an accelerated MFISTA reference, structurally informed amortized inference using a LISTA-style bottom-up encoder adapted to the hierarchical model, and a Hybrid procedure in which this fast amortized initialization is followed by a small number of corrective energy-based refinement steps. Each procedure is trained separately, allowing its inference mechanism to interact with dictionary learning and, where applicable, encoder learning. We measure the resulting reconstruction quality, sparsity, latency, and run-to-run variability across random seeds on static image benchmarks. The results show that Hybrid improves over pure amortization in the tested settings while remaining substantially faster than procedures based on long iterative inference.
Learning effective policies for adaptive data acquisition remains challenging: posterior-based methods rely on surrogate models and posterior approximations that can be misspecified or biased, while direct policy-learning methods map from historical observations and fail to exploit available model representations, making learning harder. We introduce policy learning with belief representations (POLAR), based on the insight that optimal data acquisition depends on the observation history only through a sufficient belief state. Specifically, POLAR decouples representation learning from policy learning by leveraging pretrained predictive foundation models as belief-state encoders, training a policy head on top of their representations. This yields a simple, unified amortised policy learning framework for Bayesian experimental design, Bayesian optimisation, and active learning, differing only in the task-specific utility used to train the policy. Empirically, we find that POLAR outperforms state-of-the-art amortised methods across diverse tasks while requiring far fewer training samples, demonstrating a significant step in the scalability and efficiency of amortised data acquisition.
Qingyang Zhu, Eric Karl Oermann, Kyunghyun Chocs.LG
Bayesian predictive inference provides a principled framework for uncertainty quantification, data efficiency, and robust generalization. However, exact inference is often intractable, and scalable approximations may remain computationally expensive or require restrictive modeling assumptions that degrade predictive performance. Prior-Data Fitted and in-context models have recently emerged as an amortized alternative by learning to map datasets directly to predictive distributions, but existing approaches are tightly coupled to the support of the training prior and lack explicit mechanisms for adapting to new priors at test time, resulting in limited robustness under distribution shift. We introduce a multi-task in-context learning framework for amortized hierarchical Bayesian predictive inference that explicitly represents prior information as a prefix of in-context datasets. A transformer trained on sequences of prior and target tasks learns to adapt its predictions across families of priors. On a suite of evaluations with increasing difficulty, including out-of-meta-distribution priors and priors with high-dimensional latent structures, our method matches oracle Bayesian predictors while being orders of magnitude faster. We further demonstrate its practical relevance on a real-world spatiotemporal temperature prediction benchmark. Code is available at https://github.com/martianmartina/multi-task-bayesian-icl/.
Patrick Blöbaum, Krishnakumar Balasubramanian, Shiva Prasad Kasiviswanathancs.LG cs.AI stat.ME stat.ML
Causal discovery from observational data remains challenging due to the need to recover directed structure and latent confounding without interventions. We propose FoundCause, an amortized causal discovery model trained entirely on synthetic data that maps datasets directly to causal graphs in a single forward pass. By learning from large collections of simulated structural causal models, FoundCause captures transferable statistical patterns that generalize beyond individual datasets. The architecture incorporates several key inductive biases for causal discovery. It uses a permutation-invariant transformer encoder with alternating attention over samples and variables to jointly model cross-variable dependence and per-variable distributions. Pairwise statistical features derived from classical asymmetry measures are injected through statistics-conditioned attention, guiding the model toward known causal signals. A factorized decoder separates edge existence from direction, while a triangular refinement module enables reasoning over higher-order causal motifs such as chains and colliders. In addition, a dedicated confounder module based on learnable latent tokens explicitly models hidden common causes, and the model explicitly handles missing data via its masked input representation. To our knowledge, FoundCause is the first amortized causal discovery approach to explicitly model latent confounding. FoundCause outperforms 11 classical non-amortized methods (e.g., PC, GES, NOTEARS-style optimization) and 4 amortized causal discovery methods on 15 real-world datasets, achieving +9.6% improvement in $F_1$, +1.2% in AUROC, and an 18.9% reduction in structural Hamming distance relative to the strongest non-amortized methods, while performing inference in a single forward pass.
Jacob Bamberger, Adam Gosztolai, Pierre Vandergheynst +2cs.LG math.DG
High-dimensional datasets often concentrate near low-dimensional structures, but estimating their geometry from samples typically relies on graphs and kernels that scale poorly with dataset size and dimension. We propose Riemannian metric matching: a denoising probabilistic framework for learning the Riemannian geometry of data using neural networks. Specifically, we learn the carré du champ operator, which, using diffusion geometry, gives us access to the Riemannian geometry toolkit for downstream machine learning and statistical tasks. Our key observation is that the carré du champ operator can be formulated as a conditional expectation over random perturbations of the data, which can be exploited for sample-wise training and constant cost, amortized inference without explicit kernel construction. Empirically, metric matching rivals or improves the accuracy of $k$-NN-based diffusion geometry estimators, while enabling amortized inference that is up to $400\times$ faster, and supports graph-free geometric analysis on high-dimensional images where nearest neighbors break down.
Adaptive Hamiltonian learning is central to calibrating and characterizing quantum devices. In an adaptive controller, choosing the next experiment is itself a computation. Bayesian design rules are recomputed after every posterior update, and that step can take seconds. Across hundreds of shots, those seconds become a significant wall-clock cost for adaptivity. We introduce SymQNet, an amortized reinforcement-learning approach for low-latency adaptive Hamiltonian learning. SymQNet learns a posterior-conditioned acquisition policy offline, then uses a fast policy forward pass online while retaining Bayesian posterior feedback. On transverse-field Ising benchmarks, SymQNet substantially reduces acquisition latency relative to bounded Fisher-information search and bounded two-step Bayesian active learning by disagreement (BALD). At five qubits, it reduces acquisition-only decision latency by $47.1\times$ and $72.6\times$ relative to these online baselines; at twelve qubits, full simulated steps take $1.02$ s for SymQNet versus $13.27$ s for bounded two-step BALD. Overall, we show that learned acquisition can make adaptive Hamiltonian learning practical for repeated low-latency workloads.
Herilalaina Rakotoarison, Steven Adriaensen, Tom Viering +4cs.LG
Information-theoretic acquisition functions such as Entropy Search (ES) offer a principled exploration-exploitation framework for Bayesian optimization (BO). However, their practical implementation relies on complicated and slow approximations, i.e., a Monte Carlo estimation of the information gain. This complexity can introduce numerical errors and requires specialized, hand-crafted implementations. We propose a two-stage amortization strategy that learns to approximate entropy search-based acquisition functions using Prior-data Fitted Networks (PFNs) in a single forward pass. A first PFN is trained to be conditioned on information about the optima; second, the $α$-PFN is trained to predict the expected information gain by training on information gains measured with the first PFN. The $α$-PFN offers a flexible learned approximation, which replaces the complex heuristic approximations with a single forward pass per candidate, enabling rapid and extensible acquisition evaluation. Empirically, our approach is competitive with state-of-the-art entropy search implementations on synthetic and real-world benchmarks, while accelerating the different entropy search variants across all our experiments, with speed ups over 50x. Source code: https://github.com/automl/AlphaPFN.