Predicting neural architecture performance is a challenging task and is crucial to neural architecture design and search. Existing approaches either rely on neural performance predictors which are limited to modeling architectures in a predefined design space involving specific sets of operators and connection rules, and cannot generalize to unseen architectures, or resort to zero-cost proxies which are not always accurate. In this paper, we propose GENNAPE, a Generalized Neural Architecture Performance Estimator, which is pretrained on open neural architecture benchmarks, and aims to generalize to completely unseen architectures through combined innovations in network representation, contrastive pretraining, and fuzzy clustering-based predictor ensemble. Specifically, GENNAPE represents a given neural network as a Computation Graph (CG) of atomic operations which can model an arbitrary architecture. It first learns a graph encoder via Contrastive Learning to encourage network separation by topological features, and then trains multiple predictor heads, which are soft-aggregated according to the fuzzy membership of a neural network. Experiments show that GENNAPE pretrained on NAS-Bench-101 can achieve superior transferability to 5 different public neural network benchmarks, including NAS-Bench-201, NAS-Bench-301, MobileNet and ResNet families under no or minimum fine-tuning. We further introduce 3 challenging newly labelled neural network benchmarks: HiAML, Inception and Two-Path, which can concentrate in narrow accuracy ranges. Extensive experiments show that GENNAPE can correctly discern high-performance architectures in these families. Finally, when paired with a search algorithm, GENNAPE can find architectures that improve accuracy while reducing FLOPs on three families.

Neural networks have been successfully employed in various domains such as classification, regression and clustering, etc. Generally, the back propagation (BP) based iterative approaches are used to train the neural networks, however, it results in the issues of local minima, sensitivity to learning rate and slow convergence. To overcome these issues, randomization based neural networks such as random vector functional link (RVFL) network have been proposed. RVFL model has several characteristics such as fast training speed, direct links, simple architecture, and universal approximation capability, that make it a viable randomized neural network. This article presents the first comprehensive review of the evolution of RVFL model, which can serve as the extensive summary for the beginners as well as practitioners. We discuss the shallow RVFLs, ensemble RVFLs, deep RVFLs and ensemble deep RVFL models. The variations, improvements and applications of RVFL models are discussed in detail. Moreover, we discuss the different hyperparameter optimization techniques followed in the literature to improve the generalization performance of the RVFL model. Finally, we give potential future research directions/opportunities that can inspire the researchers to improve the RVFL's architecture and learning algorithm further.

Battery cycle life prediction using early degradation data has many potential applications throughout the battery product life cycle. For that reason, various data-driven methods have been proposed for point prediction of battery cycle life with minimum knowledge of the battery degradation mechanisms. However, managing the rapidly increasing amounts of batteries at end-of-life with lower economic and technical risk requires prediction of cycle life with quantified uncertainty, which is still lacking. The interpretability (i.e., the reason for high prediction accuracy) of these advanced data-driven methods is also worthy of investigation. Here, a Quantile Regression Forest (QRF) model, having the advantage of not assuming any specific distribution of cycle life, is introduced to make cycle life range prediction with uncertainty quantified as the width of the prediction interval, in addition to point predictions with high accuracy. The hyperparameters of the QRF model are optimized with a proposed alpha-logistic-weighted criterion so that the coverage probabilities associated with the prediction intervals are calibrated. The interpretability of the final QRF model is explored with two global model-agnostic methods, namely permutation importance and partial dependence plot.

Cell transmission models enable the quantification of the motion of traffic participants on a high level of aggregation. This provides computational advantages in comparison to microscopic traffic models that capture the motion of traffic participants in great detail. This gain in computational efficiency is sometimes disadvantageously associated with lower granularity, which complicates the representation of complex traffic modules and interactions of traffic participants. In this paper, we propose a rigorous framework for cell transmission models that incorporates three important features: a) The cells are identified with the nodes of a graph. We introduce a precise notation for the directions of the traffic participants within each cell. This allows the construction of cell transmission models for general traffic networks.

Standard Bayesian learning is known to have suboptimal generalization capabilities under misspecification and in the presence of outliers. PAC-Bayes theory demonstrates that the free energy criterion minimized by Bayesian learning is a bound on the generalization error for Gibbs predictors (i.e., for single models drawn at random from the posterior) under the assumption of sampling distributions uncontaminated by outliers. This viewpoint provides a justification for the limitations of Bayesian learning when the model is misspecified, requiring ensembling, and when data is affected by outliers. In recent work, PAC-Bayes bounds -- referred to as PAC$^m$ -- were derived to introduce free energy metrics that account for the performance of ensemble predictors, obtaining enhanced performance under misspecification. This work presents a novel robust free energy criterion that combines the generalized logarithm score function with PAC$^m$ ensemble bounds. The proposed free energy training criterion produces predictive distributions that are able to concurrently counteract the detrimental effects of misspecification -- with respect to both likelihood and prior distribution -- and outliers.

Denoising diffusion probabilistic models (DDPMs) are a class of powerful generative models. The past few years have witnessed the great success of DDPMs in generating high-fidelity samples. A significant limitation of the DDPMs is the slow sampling procedure. DDPMs generally need hundreds or thousands of sequential function evaluations (steps) of neural networks to generate a sample. This paper aims to develop a fast sampling method for DDPMs requiring much fewer steps while retaining high sample quality. The inference process of DDPMs approximates solving the corresponding diffusion ordinary differential equations (diffusion ODEs) in the continuous limit. This work analyzes how the backward error affects the diffusion ODEs and the sample quality in DDPMs. We propose fast sampling through the \textbf{Restricting Backward Error schedule (RBE schedule)} based on dynamically moderating the long-time backward error. Our method accelerates DDPMs without any further training. Our experiments show that sampling with an RBE schedule generates high-quality samples within only 8 to 20 function evaluations on various benchmark datasets. We achieved 12.01 FID in 8 function evaluations on the ImageNet $128\times128$, and a $20\times$ speedup compared with previous baseline samplers.

We introduce GEDI, a Bayesian framework that combines existing self-supervised learning objectives with likelihood-based generative models. This framework leverages the benefits of both GEnerative and DIscriminative approaches, resulting in improved symbolic representations over standalone solutions. Additionally, GEDI can be easily integrated and trained jointly with existing neuro-symbolic frameworks without the need for additional supervision or costly pre-training steps. We demonstrate through experiments on real-world data, including SVHN, CIFAR10, and CIFAR100, that GEDI outperforms existing self-supervised learning strategies in terms of clustering performance by a significant margin. The symbolic component further allows it to leverage knowledge in the form of logical constraints to improve performance in the small data regime.

Traffic congestion caused by non-recurring incidents such as vehicle crashes and debris is a key issue for Traffic Management Centers (TMCs). Clearing incidents in a timely manner is essential for improving safety and reducing delays and emissions for the traveling public. However, TMCs and other responders face a challenge in predicting the duration of incidents (until the roadway is clear), making decisions of what resources to deploy difficult. To address this problem, this research developed an analytical framework and end-to-end machine-learning solution for predicting incident duration based on information available as soon as an incident report is received. Quality predictions of incident duration can help TMCs and other responders take a proactive approach in deploying responder services such as tow trucks, maintenance crews or activating alternative routes. The predictions use a combination of classification and regression machine learning modules. The performance of the developed solution has been evaluated based on the Mean Absolute Error (MAE), or deviation from the actual incident duration as well as Area Under the Curve (AUC) and Mean Absolute Percentage Error (MAPE). The results showed that the framework significantly improved incident duration prediction compared to methods from previous research.

Along with Markov chain Monte Carlo (MCMC) methods, variational inference (VI) has emerged as a central computational approach to large-scale Bayesian inference. Rather than sampling from the true posterior $\pi$, VI aims at producing a simple but effective approximation $\hat \pi$ to $\pi$ for which summary statistics are easy to compute. However, unlike the well-studied MCMC methodology, algorithmic guarantees for VI are still relatively less well-understood. In this work, we propose principled methods for VI, in which $\hat \pi$ is taken to be a Gaussian or a mixture of Gaussians, which rest upon the theory of gradient flows on the Bures--Wasserstein space of Gaussian measures. Akin to MCMC, it comes with strong theoretical guarantees when $\pi$ is log-concave.

Conservative inference is a major concern in simulation-based inference. It has been shown that commonly used algorithms can produce overconfident posterior approximations. Balancing has empirically proven to be an effective way to mitigate this issue. However, its application remains limited to neural ratio estimation. In this work, we extend balancing to any algorithm that provides a posterior density. In particular, we introduce a balanced version of both neural posterior estimation and contrastive neural ratio estimation. We show empirically that the balanced versions tend to produce conservative posterior approximations on a wide variety of benchmarks. In addition, we provide an alternative interpretation of the balancing condition in terms of the $\chi^2$ divergence.