Traditional deep learning (DL) models are powerful classifiers, but many approaches do not provide uncertainties for their estimates. Uncertainty quantification (UQ) methods for DL models have received increased attention in the literature due to their usefulness in decision making, particularly for high-consequence decisions. However, there has been little research done on how to evaluate the quality of such methods. We use statistical methods of frequentist interval coverage and interval width to evaluate the quality of credible intervals, and expected calibration error to evaluate classification predicted confidence. These metrics are evaluated on Bayesian neural networks (BNN) fit using Markov Chain Monte Carlo (MCMC) and variational inference (VI), bootstrapped neural networks (NN), Deep Ensembles (DE), and Monte Carlo (MC) dropout. We apply these different UQ for DL methods to a hyperspectral image target detection problem and show the inconsistency of the different methods' results and the necessity of a UQ quality metric. To reconcile these differences and choose a UQ method that appropriately quantifies the uncertainty, we create a simulated data set with fully parameterized probability distribution for a two-class classification problem. The gold standard MCMC performs the best overall, and the bootstrapped NN is a close second, requiring the same computational expense as DE. Through this comparison, we demonstrate that, for a given data set, different models can produce uncertainty estimates of markedly different quality. This in turn points to a great need for principled assessment methods of UQ quality in DL applications.

Aphid infestation poses a significant threat to crop production, rural communities, and global food security. While chemical pest control is crucial for maximizing yields, applying chemicals across entire fields is both environmentally unsustainable and costly. Hence, precise localization and management of aphids are essential for targeted pesticide application. The paper primarily focuses on using deep learning models for detecting aphid clusters. We propose a novel approach for estimating infection levels by detecting aphid clusters. To facilitate this research, we have captured a large-scale dataset from sorghum fields, manually selected 5,447 images containing aphids, and annotated each individual aphid cluster within these images. To facilitate the use of machine learning models, we further process the images by cropping them into patches, resulting in a labeled dataset comprising 151,380 image patches. Then, we implemented and compared the performance of four state-of-the-art object detection models (VFNet, GFLV2, PAA, and ATSS) on the aphid dataset. Extensive experimental results show that all models yield stable similar performance in terms of average precision and recall. We then propose to merge close neighboring clusters and remove tiny clusters caused by cropping, and the performance is further boosted by around 17%. The study demonstrates the feasibility of automatically detecting and managing insects using machine learning models. The labeled dataset will be made openly available to the research community.

The task of retrieving already debunked narratives aims to detect stories that have already been fact-checked. The successful detection of claims that have already been debunked not only reduces the manual efforts of professional fact-checkers but can also contribute to slowing the spread of misinformation. Mainly due to the lack of readily available data, this is an understudied problem, particularly when considering the cross-lingual task, i.e. the retrieval of fact-checking articles in a language different from the language of the online post being checked. This paper fills this gap by (i) creating a novel dataset to enable research on cross-lingual retrieval of already debunked narratives, using tweets as queries to a database of fact-checking articles; (ii) presenting an extensive experiment to benchmark fine-tuned and off-the-shelf multilingual pre-trained Transformer models for this task; and (iii) proposing a novel multistage framework that divides this cross-lingual debunk retrieval task into refinement and re-ranking stages. Results show that the task of cross-lingual retrieval of already debunked narratives is challenging and off-the-shelf Transformer models fail to outperform a strong lexical-based baseline (BM25). Nevertheless, our multistage retrieval framework is robust, outperforming BM25 in most scenarios and enabling cross-domain and zero-shot learning, without significantly harming the model's performance.

Modern transportation planning relies heavily on accurate predictions of person and vehicle trips. However, traditional planning models often fail to account for the intricacies and dynamics of travel behavior, leading to less-than-optimal accuracy in these predictions. This study explores the potential of deep learning techniques to transform the way we approach trip predictions, and ultimately, transportation planning. Utilizing a comprehensive dataset from the National Household Travel Survey (NHTS), we developed and trained a deep learning model for predicting person and vehicle trips. The proposed model leverages the vast amount of information in the NHTS data, capturing complex, non-linear relationships that were previously overlooked by traditional models. As a result, our deep learning model achieved an impressive accuracy of 98% for person trip prediction and 96% for vehicle trip estimation. This represents a significant improvement over the performances of traditional transportation planning models, thereby demonstrating the power of deep learning in this domain. The implications of this study extend beyond just more accurate predictions. By enhancing the accuracy and reliability of trip prediction models, planners can formulate more effective, data-driven transportation policies, infrastructure, and services. As such, our research underscores the need for the transportation planning field to embrace advanced techniques like deep learning. The detailed methodology, along with a thorough discussion of the results and their implications, are presented in the subsequent sections of this paper.

Biomedical Natural Language Processing (NLP) tends to become cumbersome for most researchers, frequently due to the amount and heterogeneity of text to be processed. To address this challenge, the industry is continuously developing highly efficient tools and creating more flexible engineering solutions. This work presents the integration between industry data engineering solutions for efficient data processing and academic systems developed for Named Entity Recognition (LasigeUnicage\_NER) and Relation Extraction (BiOnt). Our design reflects an integration of those components with external knowledge in the form of additional training data from other datasets and biomedical ontologies. We used this pipeline in the 2022 LitCoin NLP Challenge, where our team LasigeUnicage was awarded the 7th Prize out of approximately 200 participating teams, reflecting a successful collaboration between the academia (LASIGE) and the industry (Unicage). The software supporting this work is available at \url{https://github.com/lasigeBioTM/Litcoin-Lasige_Unicage}.

Large skew-t factor copula models are attractive for the modeling of financial data because they allow for asymmetric and extreme tail dependence. We show that the copula implicit in the skew-t distribution of Azzalini and Capitanio (2003) allows for a higher level of pairwise asymmetric dependence than two popular alternative skew-t copulas. Estimation of this copula in high dimensions is challenging, and we propose a fast and accurate Bayesian variational inference (VI) approach to do so. The method uses a conditionally Gaussian generative representation of the skew-t distribution to define an augmented posterior that can be approximated accurately. A fast stochastic gradient ascent algorithm is used to solve the variational optimization. The new methodology is used to estimate copula models for intraday returns from 2017 to 2021 on 93 U.S. equities. The copula captures substantial heterogeneity in asymmetric dependence over equity pairs, in addition to the variability in pairwise correlations. We show that intraday predictive densities from the skew-t copula are more accurate than from some other copula models, while portfolio selection strategies based on the estimated pairwise tail dependencies improve performance relative to the benchmark index.

Retrosynthesis consists of breaking down a chemical compound recursively step-by-step into molecular precursors until a set of commercially available molecules is found with the goal to provide a synthesis route. Its two primary research directions, single-step retrosynthesis prediction, which models the chemical reaction logic, and multi-step synthesis planning, which tries to find the correct sequence of reactions, are inherently intertwined. Still, this connection is not reflected in contemporary research. In this work, we combine these two major research directions by applying multiple single-step retrosynthesis models within multi-step synthesis planning and analyzing their impact using public and proprietary reaction data. We find a disconnection between high single-step performance and potential route-finding success, suggesting that single-step models must be evaluated within synthesis planning in the future. Furthermore, we show that the commonly used single-step retrosynthesis benchmark dataset USPTO-50k is insufficient as this evaluation task does not represent model performance and scalability on larger and more diverse datasets. For multi-step synthesis planning, we show that the choice of the single-step model can improve the overall success rate of synthesis planning by up to +28% compared to the commonly used baseline model. Finally, we show that each single-step model finds unique synthesis routes, and differs in aspects such as route-finding success, the number of found synthesis routes, and chemical validity, making the combination of single-step retrosynthesis prediction and multi-step synthesis planning a crucial aspect when developing future methods.

Transformer-based language models (TLMs) have widely been recognized to be a cutting-edge technology for the successful development of deep-learning-based solutions to problems and applications that require natural language processing and understanding. Like for other textual domains, TLMs have indeed pushed the state-of-the-art of AI approaches for many tasks of interest in the legal domain. Despite the first Transformer model being proposed about six years ago, there has been a rapid progress of this technology at an unprecedented rate, whereby BERT and related models represent a major reference, also in the legal domain. This article provides the first systematic overview of TLM-based methods for AI-driven problems and tasks in the legal sphere. A major goal is to highlight research advances in this field so as to understand, on the one hand, how the Transformers have contributed to the success of AI in supporting legal processes, and on the other hand, what are the current limitations and opportunities for further research development.

Artificial Intelligence in Medicine has made significant progress with emerging applications in medical imaging, patient care, and other areas. While these applications have proven successful in retrospective studies, very few of them were applied in practice.The field of Medical AI faces various challenges, in terms of building user trust, complying with regulations, using data ethically.Explainable AI (XAI) aims to enable humans understand AI and trust its results. This paper presents a literature review on the recent developments of XAI solutions for medical decision support, based on a representative sample of 198 articles published in recent years. The systematic synthesis of the relevant articles resulted in several findings. (1) model-agnostic XAI techniques were mostly employed in these solutions, (2) deep learning models are utilized more than other types of machine learning models, (3) explainability was applied to promote trust, but very few works reported the physicians participation in the loop, (4) visual and interactive user interface is more useful in understanding the explanation and the recommendation of the system. More research is needed in collaboration between medical and AI experts, that could guide the development of suitable frameworks for the design, implementation, and evaluation of XAI solutions in medicine.

Ensuring alignment, which refers to making models behave in accordance with human intentions [1,2], has become a critical task before deploying large language models (LLMs) in real-world applications. For instance, OpenAI devoted six months to iteratively aligning GPT-4 before its release [3]. However, a major challenge faced by practitioners is the lack of clear guidance on evaluating whether LLM outputs align with social norms, values, and regulations. This obstacle hinders systematic iteration and deployment of LLMs. To address this issue, this paper presents a comprehensive survey of key dimensions that are crucial to consider when assessing LLM trustworthiness. The survey covers seven major categories of LLM trustworthiness: reliability, safety, fairness, resistance to misuse, explainability and reasoning, adherence to social norms, and robustness. Each major category is further divided into several sub-categories, resulting in a total of 29 sub-categories. Additionally, a subset of 8 sub-categories is selected for further investigation, where corresponding measurement studies are designed and conducted on several widely-used LLMs. The measurement results indicate that, in general, more aligned models tend to perform better in terms of overall trustworthiness. However, the effectiveness of alignment varies across the different trustworthiness categories considered. This highlights the importance of conducting more fine-grained analyses, testing, and making continuous improvements on LLM alignment. By shedding light on these key dimensions of LLM trustworthiness, this paper aims to provide valuable insights and guidance to practitioners in the field. Understanding and addressing these concerns will be crucial in achieving reliable and ethically sound deployment of LLMs in various applications.