Besides standard latent subsymbolic variables, our model exploits a probabilistic logic program to define a further structured representation, which is used for logical reasoning. The entire process is end-to-end differentiable. Once trained, VAEL can solve new unseen generation tasks by (i) leveraging the previously acquired knowledge encoded in the neural component and (ii) exploiting new logical programs on the structured latent space. Our experiments provide support on the benefits of this neuro-symbolic integration both in terms of task generalization and data efficiency. To the best of our knowledge, this work is the first to propose a general-purpose end-to-end framework integrating probabilistic logic programming into a deep generative model.

We introduce the thermodynamic variational objective (TVO) for learning in both continuous and discrete deep generative models. The TVO arises from a key connection between variational inference and thermodynamic integration that results in a tighter lower bound to the log marginal likelihood than the standard variational evidence lower bound (ELBO) while remaining as broadly applicable. We provide a computationally efficient gradient estimator for the TVO that applies to continuous, discrete, and non-reparameterizable distributions and show that the objective functions used in variational inference, variational autoencoders, wake sleep, and inference compilation are all special cases of the TVO. We use the TVO to learn both discrete and continuous deep generative models and empirically demonstrate state of the art model and inference network learning.

When designing new molecules with particular properties, it is not only important what to make but crucially how to make it. These instructions form a synthesis directed acyclic graph (DAG), describing how a large vocabulary of simple building blocks can be recursively combined through chemical reactions to create more complicated molecules of interest. In contrast, many current deep generative models for molecules ignore synthesizability. We therefore propose a deep generative model that better represents the real world process, by directly outputting molecule synthesis DAGs. We argue that this provides sensible inductive biases, ensuring that our model searches over the same chemical space that chemists would also have access to, as well as interoperability.

We propose a framework for comparing data manifolds, aimed, in particular, towards the evaluation of deep generative models. We describe a novel tool, Cross-Barcode(P,Q), that, given a pair of distributions in a high-dimensional space, tracks multiscale topology spacial discrepancies between manifolds on which the distributions are concentrated. Based on the Cross-Barcode, we introduce the Manifold Topology Divergence score (MTop-Divergence) and apply it to assess the performance of deep generative models in various domains: images, 3D-shapes, time-series, and on different datasets: MNIST, Fashion MNIST, SVHN, CIFAR10, FFHQ, market stock data, ShapeNet. We demonstrate that the MTop-Divergence accurately detects various degrees of mode-dropping, intra-mode collapse, mode invention, and image disturbance. It is one of the first TDA-based methodologies that can be applied universally to datasets of different sizes and dimensions, including the ones on which the most recent GANs in the visual domain are trained.

Missing value imputation is a fundamental problem in spatiotemporal modeling, from motion tracking to the dynamics of physical systems. Deep autoregressive models suffer from error propagation which becomes catastrophic for imputing long-range sequences. In this paper, we take a non-autoregressive approach and propose a novel deep generative model: Non-AutOregressive Multiresolution Imputation (NAOMI) to impute long-range sequences given arbitrary missing patterns. NAOMI exploits the multiresolution structure of spatiotemporal data and decodes recursively from coarse to fine-grained resolutions using a divide-and-conquer strategy. We further enhance our model with adversarial training.

Deep Generative Models (DGMs) have rapidly advanced in recent years, becoming essential tools in various fields due to their ability to learn complex data distributions and generate synthetic data. Their importance in transportation research is increasingly recognized, particularly for applications like traffic data generation, prediction, and feature extraction. This paper offers a comprehensive introduction and tutorial on DGMs, with a focus on their applications in transportation. It begins with an overview of generative models, followed by detailed explanations of fundamental models, a systematic review of the literature, and practical tutorial code to aid implementation. The paper also discusses current challenges and opportunities, highlighting how these models can be effectively utilized and further developed in transportation research. This paper serves as a valuable reference, guiding researchers and practitioners from foundational knowledge to advanced applications of DGMs in transportation research.

Residential rooftop solar adoption is considered crucial for reducing carbon emissions. The lack of photovoltaic (PV) data at a finer resolution (e.g., household, hourly levels) poses a significant roadblock to informed decision-making. We discuss a novel methodology to generate a highly granular, residential-scale realistic dataset for rooftop solar adoption across the contiguous United States. The data-driven methodology consists of: (i) integrated machine learning models to identify PV adopters, (ii) methods to augment the data using explainable AI techniques to glean insights about key features and their interactions, and (iii) methods to generate household-level hourly solar energy output using an analytical model. The resulting synthetic datasets are validated using real-world data and can serve as a digital twin for modeling downstream tasks. Finally, a policy-based case study utilizing the digital twin for Virginia demonstrated increased rooftop solar adoption with the 30\% Federal Solar Investment Tax Credit, especially in Low-to-Moderate-Income communities.

Despite significant advancements in deep probabilistic models, learning low-dimensional discrete latent representations remains a challenging task. In this paper, we introduce a novel method that enhances variational inference in discrete latent variable models by leveraging Error Correcting Codes (ECCs) to introduce redundancy in the latent representations. This redundancy is then exploited by the variational posterior to yield more accurate estimates, thereby narrowing the variational gap. Inspired by ECCs commonly used in digital communications and data storage, we demonstrate proof-of-concept using a Discrete Variational Autoencoder (DVAE) with binary latent variables and block repetition codes. We further extend this idea to a hierarchical structure based on polar codes, where certain latent bits are more robustly protected. Our method improves generation quality, data reconstruction, and uncertainty calibration compared to the uncoded DVAE, even when trained with tighter bounds such as the Importance Weighted Autoencoder (IWAE) objective. In particular, we demonstrate superior performance on MNIST, FMNIST, CIFAR10, and Tiny ImageNet datasets. The general approach of integrating ECCs into variational inference is compatible with existing techniques to boost variational inference, such as importance sampling or Hamiltonian Monte Carlo. We also outline the key properties ECCs must have to effectively enhance discrete variational inference.

Recent advances in Text-to-Speech (TTS) and Voice-Conversion (VC) using generative Artificial Intelligence (AI) technology have made it possible to generate high-quality and realistic human-like audio. This introduces significant challenges to distinguishing AI-synthesized speech from the authentic human voice and could raise potential issues of misuse for malicious purposes such as impersonation and fraud, spreading misinformation, deepfakes, and scams. However, existing detection techniques for AI-synthesized audio have not kept pace and often exhibit poor generalization across diverse datasets. In this paper, we introduce SONAR, a synthetic AI-Audio Detection Framework and Benchmark, aiming to provide a comprehensive evaluation for distinguishing cutting-edge AI-synthesized auditory content. SONAR includes a novel evaluation dataset sourced from 9 diverse audio synthesis platforms, including leading TTS providers and state-of-the-art TTS models. It is the first framework to uniformly benchmark AI-audio detection across both traditional and foundation model-based deepfake detection systems. Through extensive experiments, we reveal the generalization limitations of existing detection methods and demonstrate that foundation models exhibit stronger generalization capabilities, which can be attributed to their model size and the scale and quality of pretraining data. Additionally, we explore the effectiveness and efficiency of few-shot fine-tuning in improving generalization, highlighting its potential for tailored applications, such as personalized detection systems for specific entities or individuals. Code and dataset are available at https://github.com/Jessegator/SONAR.

The novel nature of SARS-CoV-2 calls for the development of efficient de novo drug design approaches. In this study, we propose an end-to-end framework, named CogMol (Controlled Generation of Molecules), for designing new drug-like small molecules targeting novel viral proteins with high affinity and off-target selectivity. CogMol combines adaptive pre-training of a molecular SMILES Variational Autoencoder (VAE) and an efficient multi-attribute controlled sampling scheme that uses guidance from attribute predictors trained on latent features. To generate novel and optimal drug-like molecules for unseen viral targets, CogMol leverages a protein-molecule binding affinity predictor that is trained using SMILES VAE embeddings and protein sequence embeddings learned unsupervised from a large corpus. We applied the CogMol framework to three SARS-CoV-2 target proteins: main protease, receptor-binding domain of the spike protein, and non-structural protein 9 replicase.