Calibrating deep neural models plays an important role in building reliable, robust AI systems in safety-critical applications. Recent work has shown that modern neural networks that possess high predictive capability are poorly calibrated and produce unreliable model predictions. Though deep learning models achieve remarkable performance on various benchmarks, the study of model calibration and reliability is relatively underexplored. Ideal deep models should have not only high predictive performance but also be well calibrated. There have been some recent methods proposed to calibrate deep models by using different mechanisms. In this survey, we review the state-of-the-art calibration methods and provide an understanding of their principles for performing model calibration. First, we start with the definition of model calibration and explain the root causes of model miscalibration. Then we introduce the key metrics that can measure this aspect. It is followed by a summary of calibration methods that we roughly classified into four categories: post-hoc calibration, regularization methods, uncertainty estimation, and composition methods. We also covered some recent advancements in calibrating large models, particularly large language models (LLMs). Finally, we discuss some open issues, challenges, and potential directions.

Machine learning (ML) is a promising approach for predicting small molecule properties in drug discovery. Here, we provide a comprehensive overview of various ML methods introduced for this purpose in recent years. We review a wide range of properties, including binding affinities, solubility, and ADMET (Absorption, Distribution, Metabolism, Excretion, and Toxicity). We discuss existing popular datasets and molecular descriptors and embeddings, such as chemical fingerprints and graph-based neural networks. We highlight also challenges of predicting and optimizing multiple properties during hit-to-lead and lead optimization stages of drug discovery and explore briefly possible multi-objective optimization techniques that can be used to balance diverse properties while optimizing lead candidates. Finally, techniques to provide an understanding of model predictions, especially for critical decision-making in drug discovery are assessed. Overall, this review provides insights into the landscape of ML models for small molecule property predictions in drug discovery. So far, there are multiple diverse approaches, but their performances are often comparable. Neural networks, while more flexible, do not always outperform simpler models. This shows that the availability of high-quality training data remains crucial for training accurate models and there is a need for standardized benchmarks, additional performance metrics, and best practices to enable richer comparisons between the different techniques and models that can shed a better light on the differences between the many techniques.

A vast number of different methods are available for unsupervised classification. Since no algorithm and parameter setting performs best in all types of data, there is a need for cluster validation to select the actually best-performing algorithm. Several indices were proposed for this purpose without using any additional (external) information. These internal validation indices can be evaluated by applying them to classifications of datasets with a known cluster structure. Evaluation approaches differ in how they use the information on the ground-truth classification. This paper reviews these approaches, considering their advantages and disadvantages, and then suggests a new approach.

Cutting-edge advancements in neuroscience research have revealed the intricate relationship between brain structure and function, while the success of artificial neural networks highlights the importance of network architecture. Now is the time to bring them together to better unravel how intelligence emerges from the brain's multiscale repositories. In this review, we propose the Digital Twin Brain (DTB) as a transformative platform that bridges the gap between biological and artificial intelligence. It consists of three core elements: the brain structure that is fundamental to the twinning process, bottom-layer models to generate brain functions, and its wide spectrum of applications. Crucially, brain atlases provide a vital constraint, preserving the brain's network organization within the DTB. Furthermore, we highlight open questions that invite joint efforts from interdisciplinary fields and emphasize the far-reaching implications of the DTB. The DTB can offer unprecedented insights into the emergence of intelligence and neurological disorders, which holds tremendous promise for advancing our understanding of both biological and artificial intelligence, and ultimately propelling the development of artificial general intelligence and facilitating precision mental healthcare. 1 Introduction Demystifying the principles that account for human intelligent behaviors, such as recognizing faces and making decisions, has been attracting a tremendous amount of interdisciplinary effort and is also the driving force behind the boom in artificial intelligence. The closer we can approach the intrinsicality of intelligence, the higher the possibility that we could master the emergence of intelligence. As the biological recesses of intelligent behaviors, the multiscale characteristics of the human brain are specifically being identified to explain the remarkable neurobiological basis underlying intelligent abilities.

Machine learning systems have gained widespread use in science, technology, and society. Given the increasing number of high-stakes machine learning applications and the growing complexity of machine learning models, many have advocated for interpretability and explainability to promote understanding and trust in machine learning results (Rasheed et al., 2022, Toreini et al., 2020, Broderick et al., 2023). In response, there has been a recent explosion of research on Interpretable Machine Learning (IML), mostly focusing on new techniques to interpret black-box systems; see Molnar (2022), Lipton (2018), Guidotti et al. (2018), Doshi-Velez & Kim (2017), Du et al. (2019), Murdoch et al. (2019), Carvalho et al. (2019) for recent reviews of the IML and explainable artificial intelligence literature. While most of these interpretability techniques were not necessarily designed for this purpose, they are increasingly being used to mine large and complex data sets to generate new insights (Roscher et al., 2020). These so-called data-driven discoveries are especially important to advance data-rich fields in science, technology, and medicine. While prior reviews focus mainly on IML techniques, we primarily review how IML methods promote data-driven discoveries, challenges associated with this task, and related new research opportunities at the intersection of machine learning and statistics. In the sciences and beyond, IML techniques are routinely employed to make new discoveries from large and complex data sets; to motivate our review on this topic, we highlight several examples. First, feature importance and feature selection in supervised learning are popular forms of interpretation that have led to major discoveries like discovering new genomic biomarkers of diseases (Guyon et al., 2002), discovering physical laws governing dynamical systems (Brunton et al., 2016), and discovering lesions and other abnormalities in radiology (Borjali et al., 2020, Reyes et al., 2020). While most of the IML literature focuses on supervised learning (Molnar, 2022, Lipton, 2018, Guidotti et al., 2018, Doshi-Velez & Kim, 2017), there have been many major scientific discoveries made via unsupervised techniques and we argue that these approaches

The COVID-19 pandemic presented numerous challenges to healthcare systems worldwide. Given that lung infections are prevalent among COVID-19 patients, chest Computer Tomography (CT) scans have frequently been utilized as an alternative method for identifying COVID-19 conditions and various other types of pulmonary diseases. Deep learning architectures have emerged to automate the identification of pulmonary disease types by leveraging CT scan slices as inputs for classification models. This paper introduces COVID-VR, a novel approach for classifying pulmonary diseases based on volume rendering images of the lungs captured from multiple angles, thereby providing a comprehensive view of the entire lung in each image. To assess the effectiveness of our proposal, we compared it against competing strategies utilizing both private data obtained from partner hospitals and a publicly available dataset. The results demonstrate that our approach effectively identifies pulmonary lesions and performs competitively when compared to slice-based methods.

With the popularity of cloud computing and machine learning, it has been a trend to outsource machine learning processes (including model training and model-based inference) to cloud. By the outsourcing, other than utilizing the extensive and scalable resource offered by the cloud service provider, it will also be attractive to users if the cloud servers can manage the machine learning processes autonomously on behalf of the users. Such a feature will be especially salient when the machine learning is expected to be a long-term continuous process and the users are not always available to participate. Due to security and privacy concerns, it is also desired that the autonomous learning preserves the confidentiality of users' data and models involved. Hence, in this paper, we aim to design a scheme that enables autonomous and confidential model refining in cloud. Homomorphic encryption and trusted execution environment technology can protect confidentiality for autonomous computation, but each of them has their limitations respectively and they are complementary to each other. Therefore, we further propose to integrate these two techniques in the design of the model refining scheme. Through implementation and experiments, we evaluate the feasibility of our proposed scheme. The results indicate that, with our proposed scheme the cloud server can autonomously refine an encrypted model with newly provided encrypted training data to continuously improve its accuracy. Though the efficiency is still significantly lower than the baseline scheme that refines plaintext-model with plaintext-data, we expect that it can be improved by fully utilizing the higher level of parallelism and the computational power of GPU at the cloud server.

Embedding based Knowledge Graph (KG) Completion has gained much attention over the past few years. Most of the current algorithms consider a KG as a multidirectional labeled graph and lack the ability to capture the semantics underlying the schematic information. In a separate development, a vast amount of information has been captured within the Large Language Models (LLMs) which has revolutionized the field of Artificial Intelligence. KGs could benefit from these LLMs and vice versa. This vision paper discusses the existing algorithms for KG completion based on the variations for generating KG embeddings. It starts with discussing various KG completion algorithms such as transductive and inductive link prediction and entity type prediction algorithms. It then moves on to the algorithms utilizing type information within the KGs, LLMs, and finally to algorithms capturing the semantics represented in different description logic axioms. We conclude the paper with a critical reflection on the current state of work in the community and give recommendations for future directions.

The Non-Fungible-Token (NFT) market has experienced explosive growth in recent years. According to DappRadar, the total transaction volume on OpenSea, the largest NFT marketplace, reached 34.7 billion dollars in February 2023. However, the NFT market is mostly unregulated and there are significant concerns about money laundering, fraud and wash trading. The lack of industry-wide regulations, and the fact that amateur traders and retail investors comprise a significant fraction of the NFT market, make this market particularly vulnerable to fraudulent activities. Therefore it is essential to investigate and highlight the relevant risks involved in NFT trading. In this paper, we attempted to uncover common fraudulent behaviors such as wash trading that could mislead other traders. Using market data, we designed quantitative features from the network, monetary, and temporal perspectives that were fed into K-means clustering unsupervised learning algorithm to sort traders into groups. Lastly, we discussed the clustering results' significance and how regulations can reduce undesired behaviors. Our work can potentially help regulators narrow down their search space for bad actors in the market as well as provide insights for amateur traders to protect themselves from unforeseen frauds.

Planning for multi-robot teams in complex environments is a challenging problem, especially when these teams must coordinate to accomplish a common objective. In general, optimal solutions to these planning problems are computationally intractable, since the decision space grows exponentially with the number of robots. In this paper, we present a novel approach for multi-robot planning on topological graphs using mixed-integer programming. Central to our approach is the notion of a dynamic topological graph, where edge weights vary dynamically based on the locations of the robots in the graph. We construct this graph using the critical features of the planning problem and the relationships between robots; we then leverage mixed-integer programming to minimize a shared cost that depends on the paths of all robots through the graph. To improve computational tractability, we formulated our optimization problem with a fully convex relaxation and designed our decision space around eliminating the exponential dependence on the number of robots. We test our approach on a multi-robot reconnaissance scenario, where robots must coordinate to minimize detectability and maximize safety while gathering information. We demonstrate that our approach is able to scale to a series of representative scenarios and is capable of computing optimal coordinated strategic behaviors for autonomous multi-robot teams in seconds.