Deep generative models have been accelerating the inverse design process in material and drug design. Unlike their counterpart property predictors in typical molecular design frameworks, generative molecular design models have seen fewer efforts on uncertainty quantification (UQ) due to computational challenges in Bayesian inference posed by their large number of parameters. In this work, we focus on the junction-tree variational autoencoder (JT-VAE), a popular model for generative molecular design, and address this issue by leveraging the low dimensional active subspace to capture the uncertainty in the model parameters. Specifically, we approximate the posterior distribution over the active subspace parameters to estimate the epistemic model uncertainty in an extremely high dimensional parameter space. The proposed UQ scheme does not require alteration of the model architecture, making it readily applicable to any pre-trained model. Our experiments demonstrate the efficacy of the AS-based UQ and its potential impact on molecular optimization by exploring the model diversity under epistemic uncertainty.

The Financial Times has become the latest news organization to strike a deal with OpenAI. In a joint announcement on Monday, the Financial Times and OpenAI said that maker of ChatGPT will use the Financial Times' journalism to train its AI models and collaborate on developing new AI products and features for the publication's readers. "It is right, of course, that AI platforms pay publishers for the use of their material," said Financial Times CEO John Ridding in a statement and added that the Times is "committed to human journalism." Neither company disclosed the financial terms of the agreement. Earlier this year, The Information reported that OpenAI offers publishers between 1 million and 5 million a year to license their content to train its AI models.

OpenAI has been hit with a privacy complaint in Austria by an advocacy group called NOYB, which stands for None Of Your Business. The complaint alleges that the company's ChatGPT bot repeatedly provided incorrect information about a real individual (who for privacy reasons is not named in the complaint), as reported by Reuters. This may breach EU privacy rules. The chatbot allegedly spat out incorrect birthdate information for the individual, instead of just saying it didn't know the answer to the query. Like politicians, AI chatbots like to confidently make stuff up and hope we don't notice.

The Financial Times has struck a deal with ChatGPT developer OpenAI that allows its content to be used in training artificial intelligence systems. The FT will receive an undisclosed payment as part of the deal, which is the latest to be agreed between OpenAI and news publishers. Under the arrangement, ChatGPT users will receive summaries and quotes from FT journalism, as well as links to articles, in responses to prompts, where appropriate. John Ridding, the chief executive of the FT Group, said it was "right" that AI companies paid publishers for their material. The New York Times is suing OpenAI and its largest investor, Microsoft, over use of its content to train large language models, the technology that underpins chatbots like ChatGPT.

ProMoAI is a novel tool that leverages Large Language Models (LLMs) to automatically generate process models from textual descriptions, incorporating advanced prompt engineering, error handling, and code generation techniques. Beyond automating the generation of complex process models, ProMoAI also supports process model optimization. Users can interact with the tool by providing feedback on the generated model, which is then used for refining the process model. ProMoAI utilizes the capabilities LLMs to offer a novel, AI-driven approach to process modeling, significantly reducing the barrier to entry for users without deep technical knowledge in process modeling.

Building multisensory AI systems that learn from multiple sensory inputs such as text, speech, video, real-world sensors, wearable devices, and medical data holds great promise for impact in many scientific areas with practical benefits, such as in supporting human health and well-being, enabling multimedia content processing, and enhancing real-world autonomous agents. By synthesizing a range of theoretical frameworks and application domains, this thesis aims to advance the machine learning foundations of multisensory AI. In the first part, we present a theoretical framework formalizing how modalities interact with each other to give rise to new information for a task. These interactions are the basic building blocks in all multimodal problems, and their quantification enables users to understand their multimodal datasets, design principled approaches to learn these interactions, and analyze whether their model has succeeded in learning. In the second part, we study the design of practical multimodal foundation models that generalize over many modalities and tasks, which presents a step toward grounding large language models to real-world sensory modalities. We introduce MultiBench, a unified large-scale benchmark across a wide range of modalities, tasks, and research areas, followed by the cross-modal attention and multimodal transformer architectures that now underpin many of today's multimodal foundation models. Scaling these architectures on MultiBench enables the creation of general-purpose multisensory AI systems, and we discuss our collaborative efforts in applying these models for real-world impact in affective computing, mental health, cancer prognosis, and robotics. Finally, we conclude this thesis by discussing how future work can leverage these ideas toward more general, interactive, and safe multisensory AI.

The generative AI technology offers an increasing variety of tools for generating entirely synthetic images that are increasingly indistinguishable from real ones. Unlike methods that alter portions of an image, the creation of completely synthetic images presents a unique challenge and several Synthetic Image Detection (SID) methods have recently appeared to tackle it. Yet, there is often a large gap between experimental results on benchmark datasets and the performance of methods in the wild. To better address the evaluation needs of SID and help close this gap, this paper introduces a benchmarking framework that integrates several state-of-the-art SID models. Our selection of integrated models was based on the utilization of varied input features, and different network architectures, aiming to encompass a broad spectrum of techniques. The framework leverages recent datasets with a diverse set of generative models, high level of photo-realism and resolution, reflecting the rapid improvements in image synthesis technology. Additionally, the framework enables the study of how image transformations, common in assets shared online, such as JPEG compression, affect detection performance. SIDBench is available on https://github.com/mever-team/sidbench and is designed in a modular manner to enable easy inclusion of new datasets and SID models.

The idea of using deep-learning-based molecular generation to accelerate discovery of drug candidates has attracted extraordinary attention, and many deep generative models have been developed for automated drug design, termed molecular generation. In general, molecular generation encompasses two main strategies: de novo design, which generates novel molecular structures from scratch, and lead optimization, which refines existing molecules into drug candidates. Among them, lead optimization plays an important role in real-world drug design. For example, it can enable the development of me-better drugs that are chemically distinct yet more effective than the original drugs. It can also facilitate fragment-based drug design, transforming virtual-screened small ligands with low affinity into first-in-class medicines. Despite its importance, automated lead optimization remains underexplored compared to the well-established de novo generative models, due to its reliance on complex biological and chemical knowledge. To bridge this gap, we conduct a systematic review of traditional computational methods for lead optimization, organizing these strategies into four principal sub-tasks with defined inputs and outputs. This review delves into the basic concepts, goals, conventional CADD techniques, and recent advancements in AIDD. Additionally, we introduce a unified perspective based on constrained subgraph generation to harmonize the methodologies of de novo design and lead optimization. Through this lens, de novo design can incorporate strategies from lead optimization to address the challenge of generating hard-to-synthesize molecules; inversely, lead optimization can benefit from the innovations in de novo design by approaching it as a task of generating molecules conditioned on certain substructures.

Explanatory inference is the creation and evaluation of hypotheses that provide explanations, and is sometimes known as abduction or abductive inference. Generative AI is a new set of artificial intelligence models based on novel algorithms for generating text, images, and sounds. This paper proposes a set of benchmarks for assessing the ability of AI programs to perform explanatory inference, and uses them to determine the extent to which ChatGPT, a leading generative AI model, is capable of making explanatory inferences. Tests on the benchmarks reveal that ChatGPT performs creative and evaluative inferences in many domains, although it is limited to verbal and visual modalities. Claims that ChatGPT and similar models are incapable of explanation, understanding, causal reasoning, meaning, and creativity are rebutted.

Generative large-scale language models create the fifth paradigm of scientific research, organically combine data science and computational intelligence, transform the research paradigm of natural language processing and multimodal information processing, promote the new trend of AI-enabled social science research, and provide new ideas for digital humanities research and application. This article profoundly explores the application of large-scale language models in digital humanities research, revealing their significant potential in ancient book protection, intelligent processing, and academic innovation. The article first outlines the importance of ancient book resources and the necessity of digital preservation, followed by a detailed introduction to developing large-scale language models, such as ChatGPT, and their applications in document management, content understanding, and cross-cultural research. Through specific cases, the article demonstrates how AI can assist in the organization, classification, and content generation of ancient books. Then, it explores the prospects of AI applications in artistic innovation and cultural heritage preservation. Finally, the article explores the challenges and opportunities in the interaction of technology, information, and society in the digital humanities triggered by AI technologies.