Their hydroxide ion conductivity varies depending on factors such as the type and distribution of quaternary ammonium groups, as well as the structure and connectivity of hydrophilic and hydrophobic domains. In particular, the size and connectivity of hydrophilic domains significantly influence the mobility of hydroxide ions; however, this relationship has remained largely qualitative. In this study, we calculated the number of key constituent elements in the hydrophilic and hydrophobic units based on the copolymer composition, and investigated their relationship with hydroxide ion conductivity by using Bayesian sparse modeling. As a result, we successfully identified composition-derived features that are critical for accurately predicting hydroxide ion conductivity. KEYWORDS anion-conductive polymer membranes; Materials informatics; Data-driven science; Sparse modeling; Bayesian inference 1. Introduction Anion-conductive polymer membranes are promising candidates for use as solid electrolytes in alkaline energy devices, such as fuel cells and water electrolysis cells. In particular, anion exchange membrane water electrolysis systems, which can produce green hydrogen efficiently by utilizing renewable energy sources, are being actively investigated worldwide as a core technology for realizing a carbon-neutral hydrogen society. For such applications, desirable properties of anion-conductive polymers include anion conductivity comparable to that of alkaline aqueous electrolytes, the ability to form thin membranes (thickness < 50µm) with sufficient mechanical strength, gasCONTACT Ryo Murakami.

The widespread use of generative models has created a feedback loop, in which each generation of models is trained on data partially produced by its predecessors. This process has raised concerns about \emph{model collapse}: A critical degradation in performance caused by repeated training on synthetic data. However, different analyses in the literature have reached different conclusions as to the severity of model collapse. As such, it remains unclear how concerning this phenomenon is, and under which assumptions it can be avoided. To address this, we theoretically study model collapse for maximum likelihood estimation (MLE), in a natural setting where synthetic data is gradually added to the original data set. Under standard assumptions (similar to those long used for proving asymptotic consistency and normality of MLE), we establish non-asymptotic bounds showing that collapse can be avoided even as the fraction of real data vanishes. On the other hand, we prove that some assumptions (beyond MLE consistency) are indeed necessary: Without them, model collapse can occur arbitrarily quickly, even when the original data is still present in the training set. To the best of our knowledge, these are the first rigorous examples of iterative generative modeling with accumulating data that rapidly leads to model collapse.

This paper investigates the connections between rectified flows, flow matching, and optimal transport. Flow matching is a recent approach to learning generative models by estimating velocity fields that guide transformations from a source to a target distribution. Rectified flow matching aims to straighten the learned transport paths, yielding more direct flows between distributions. Our first contribution is a set of invariance properties of rectified flows and explicit velocity fields. In addition, we also provide explicit constructions and analysis in the Gaussian (not necessarily independent) and Gaussian mixture settings and study the relation to optimal transport. Our second contribution addresses recent claims suggesting that rectified flows, when constrained such that the learned velocity field is a gradient, can yield (asymptotically) solutions to optimal transport problems. We study the existence of solutions for this problem and demonstrate that they only relate to optimal transport under assumptions that are significantly stronger than those previously acknowledged. In particular, we present several counter-examples that invalidate earlier equivalence results in the literature, and we argue that enforcing a gradient constraint on rectified flows is, in general, not a reliable method for computing optimal transport maps.

Conformal prediction (CP) is a popular frequentist framework for representing uncertainty by providing prediction sets that guarantee coverage of the true label with a user-adjustable probability. In most applications, CP operates on confidence scores coming from a standard (first-order) probabilistic predictor (e.g., softmax outputs). Second-order predictors, such as credal set predictors or Bayesian models, are also widely used for uncertainty quantification and are known for their ability to represent both aleatoric and epistemic uncertainty. Despite their popularity, there is still an open question on ``how they can be incorporated into CP''. In this paper, we discuss the desiderata for CP when valid second-order predictions are available. We then introduce Bernoulli prediction sets (BPS), which produce the smallest prediction sets that ensure conditional coverage in this setting. When given first-order predictions, BPS reduces to the well-known adaptive prediction sets (APS). Furthermore, when the validity assumption on the second-order predictions is compromised, we apply conformal risk control to obtain a marginal coverage guarantee while still accounting for epistemic uncertainty.

This paper considers a challenging problem of identifying a causal graphical model under the presence of latent variables. While various identifiability conditions have been proposed in the literature, they often require multiple pure children per latent variable or restrictions on the latent causal graph. Furthermore, it is common for all observed variables to exhibit the same modality. Consequently, the existing identifiability conditions are often too stringent for complex real-world data. We consider a general nonparametric measurement model with arbitrary observed variable types and binary latent variables, and propose a double triangular graphical condition that guarantees identifiability of the entire causal graphical model. The proposed condition significantly relaxes the popular pure children condition. We also establish necessary conditions for identifiability and provide valuable insights into fundamental limits of identifiability. Simulation studies verify that latent structures satisfying our conditions can be accurately estimated from data.

The softmax-contaminated mixture of experts (MoE) model is deployed when a large-scale pre-trained model, which plays the role of a fixed expert, is fine-tuned for learning downstream tasks by including a new contamination part, or prompt, functioning as a new, trainable expert. Despite its popularity and relevance, the theoretical properties of the softmax-contaminated MoE have remained unexplored in the literature. In the paper, we study the convergence rates of the maximum likelihood estimator of gating and prompt parameters in order to gain insights into the statistical properties and potential challenges of fine-tuning with a new prompt. We find that the estimability of these parameters is compromised when the prompt acquires overlapping knowledge with the pre-trained model, in the sense that we make precise by formulating a novel analytic notion of distinguishability. Under distinguishability of the pre-trained and prompt models, we derive minimax optimal estimation rates for all the gating and prompt parameters. By contrast, when the distinguishability condition is violated, these estimation rates become significantly slower due to their dependence on the prompt convergence rate to the pre-trained model. Finally, we empirically corroborate our theoretical findings through several numerical experiments.

We introduce a novel particle-based algorithm for end-to-end training of latent diffusion models. We reformulate the training task as minimizing a free energy functional and obtain a gradient flow that does so. By approximating the latter with a system of interacting particles, we obtain the algorithm, which we underpin theoretically by providing error guarantees. The novel algorithm compares favorably in experiments with previous particle-based methods and variational inference analogues.

We utilise a sampler originating from nonequilibrium statistical mechanics, termed here Jarzynski-adjusted Langevin algorithm (JALA), to build statistical estimation methods in latent variable models. We achieve this by leveraging Jarzynski's equality and developing algorithms based on a weighted version of the unadjusted Langevin algorithm (ULA) with recursively updated weights. Adapting this for latent variable models, we develop a sequential Monte Carlo (SMC) method that provides the maximum marginal likelihood estimate of the parameters, termed JALA-EM. Under suitable regularity assumptions on the marginal likelihood, we provide a nonasymptotic analysis of the JALA-EM scheme implemented with stochastic gradient descent and show that it provably converges to the maximum marginal likelihood estimate. We demonstrate the performance of JALA-EM on a variety of latent variable models and show that it performs comparably to existing methods in terms of accuracy and computational efficiency. Importantly, the ability to recursively estimate marginal likelihoods - an uncommon feature among scalable methods - makes our approach particularly suited for model selection, which we validate through dedicated experiments.

Meta-reinforcement learning trains a single reinforcement learning agent on a distribution of tasks to quickly generalize to new tasks outside of the training set at test time. From a Bayesian perspective, one can interpret this as performing amortized variational inference on the posterior distribution over training tasks. Among the various meta-reinforcement learning approaches, a common method is to represent this distribution with a point-estimate using a recurrent neural network. We show how one can augment this point estimate to give full distributions through the Laplace approximation, either at the start of, during, or after learning, without modifying the base model architecture. With our approximation, we are able to estimate distribution statistics (e.g., the entropy) of non-Bayesian agents and observe that point-estimate based methods produce overconfident estimators while not satisfying consistency. Furthermore, when comparing our approach to full-distribution based learning of the task posterior, our method performs on par with variational baselines while having much fewer parameters.

With the recent success of world-model agents, which extend the core idea of model-based reinforcement learning by learning a differentiable model for sample-efficient control across diverse tasks, active inference (AIF) offers a complementary, neuroscience-grounded paradigm that unifies perception, learning, and action within a single probabilistic framework powered by a generative model. Despite this promise, practical AIF agents still rely on accurate immediate predictions and exhaustive planning, a limitation that is exacerbated in delayed environments requiring plans over long horizons, tens to hundreds of steps. Moreover, most existing agents are evaluated on robotic or vision benchmarks which, while natural for biological agents, fall short of real-world industrial complexity. We address these limitations with a generative-policy architecture featuring (i) a multi-step latent transition that lets the generative model predict an entire horizon in a single look-ahead, (ii) an integrated policy network that enables the transition and receives gradients of the expected free energy, (iii) an alternating optimization scheme that updates model and policy from a replay buffer, and (iv) a single gradient step that plans over long horizons, eliminating exhaustive planning from the control loop. We evaluate our agent in an environment that mimics a realistic industrial scenario with delayed and long-horizon settings. The empirical results confirm the effectiveness of the proposed approach, demonstrating the coupled world-model with the AIF formalism yields an end-to-end probabilistic controller capable of effective decision making in delayed, long-horizon settings without handcrafted rewards or expensive planning.