Machine learning (ML) has been playing important roles in drug discovery in the past years by providing (pre-)screening tools for prioritising chemical compounds to pass through wet lab experiments. One of the main ML tasks in drug discovery is to build quantitative structure-activity relationship (QSAR) models, associating the molecular structure of chemical compounds with an activity or property. These properties -- including absorption, distribution, metabolism, excretion and toxicity (ADMET) -- are essential to model compound behaviour, activity and interactions in the organism. Although several methods exist, the majority of them do not provide an appropriate model's personalisation, yielding to bias and lack of generalisation to new data since the chemical space usually shifts from application to application. This fact leads to low predictive performance when completely new data is being tested by the model. The area of Automated Machine Learning (AutoML) emerged aiming to solve this issue, outputting tailored ML algorithms to the data at hand. Although an important task, AutoML has not been practically used to assist cheminformatics and computational chemistry researchers often, with just a few works related to the field. To address these challenges, this work introduces Auto-ADMET, an interpretable evolutionary-based AutoML method for chemical ADMET property prediction. Auto-ADMET employs a Grammar-based Genetic Programming (GGP) method with a Bayesian Network Model to achieve comparable or better predictive performance against three alternative methods -- standard GGP method, pkCSM and XGBOOST model -- on 12 benchmark chemical ADMET property prediction datasets. The use of a Bayesian Network model on Auto-ADMET's evolutionary process assisted in both shaping the search procedure and interpreting the causes of its AutoML performance.

It has been 100 years since statistical process control (SPC) or statistical process monitoring (SPM) was first introduced for production processes and later applied to service, healthcare, and other industries. The techniques applied to SPM applications are mostly statistically oriented. Recent advances in Artificial Intelligence (AI) have reinvigorated the imagination of adopting AI for SPM applications. This manuscript begins with a concise review of the historical development of the statistically based SPM methods. Next, this manuscript explores AI and Machine Learning (ML) algorithms and methods applied in various SPM applications, addressing quality characteristics of univariate, multivariate, profile, and image. These AI methods can be classified into the following categories: classification, pattern recognition, time series applications, and generative AI. Specifically, different kinds of neural networks, such as artificial neural networks (ANN), convolutional neural networks (CNN), recurrent neural networks (RNN), and generative adversarial networks (GAN), are among the most implemented AI methods impacting SPM. Finally, this manuscript outlines a couple of future directions that harness the potential of the Large Multimodal Model (LMM) for advancing SPM research and applications in complex systems. The ultimate objective is to transform statistical process monitoring (SPM) into smart process control (SMPC), where corrective actions are autonomously implemented to either prevent quality issues or restore process performance.

Large Language models (LLMs) have achieved encouraging results in tabular data generation. However, existing approaches require fine-tuning, which is computationally expensive. This paper explores an alternative: prompting a fixed LLM with in-context examples. We observe that using randomly selected in-context examples hampers the LLM's performance, resulting in sub-optimal generation quality. To address this, we propose a novel in-context learning framework: TabGen-ICL, to enhance the in-context learning ability of LLMs for tabular data generation. TabGen-ICL operates iteratively, retrieving a subset of real samples that represent the residual between currently generated samples and true data distributions. This approach serves two purposes: locally, it provides more effective in-context learning examples for the LLM in each iteration; globally, it progressively narrows the gap between generated and real data. Extensive experiments on five real-world tabular datasets demonstrate that TabGen-ICL significantly outperforms the random selection strategy. Specifically, it reduces the error rate by a margin of $3.5\%-42.2\%$ on fidelity metrics. We demonstrate for the first time that prompting a fixed LLM can yield high-quality synthetic tabular data. The code is provided in the \href{https://github.com/fangliancheng/TabGEN-ICL}{link}.

Autonomous driving is at a critical stage in revolutionizing transportation systems and reshaping societal norms. More than 1,400 self-driving cars, trucks, and other vehicles are currently in operation or testing in the U.S. (Etherington 2019), and 4.5 million autonomous vehicles are expected to run on U.S. roads by 2030 (Meyer 2023). While autonomous driving is promising in improving traffic efficiency and personal mobility, safety is a prerequisite of all possible achievements and is becoming the first priority in practice (Du et al. 2020). In October 2023, Cruise, one of the leading autonomous driving companies, was ordered by California to stop operations of driverless cars in the state after one of Cruise's cars struck a pedestrian in San Francisco (Kerr 2023). The rare incident involved a woman who was first hit by a human driver and then thrown onto the road in front of a Cruise vehicle. The Cruise vehicle then rolled over the pedestrian and finally stopped on top of her, causing serious injuries. Such an accident reflects one of the greatest challenges in autonomous driving: the safety of an autonomous car is largely determined by the ability to detect and react to rare scenarios rather than common normal situations, which have been well considered during development. Although rare in a long-tailed distribution, unusual driving scenarios do happen and can have large impact on driving safety. To mitigate the impact of abnormal ego behaviors when outside the design domains, a detection system for anomalous driving scenarios is necessary, the output of which can be potentially used as a high-level decision for motion planning.

In this paper we present the symbol and bit error rate performance of the weak signal digital communications system. We investigate orthogonal multiple frequency shift keying modulation scheme with supervised machine learning demodulation approach using simple dense end-to-end artificial neural network. We focus on the interference immunity over an additive white Gaussian noise with average signal-to-noise ratios from -20 dB to 0 dB.

Vision foundation models (VFMs) are pre-trained on extensive image datasets to learn general representations for diverse types of data. These models can subsequently be fine-tuned for specific downstream tasks, significantly boosting performance across a broad range of applications. However, existing vision foundation models that claim to be applicable to various clinical tasks are mostly pre-trained on 3D computed tomography (CT), which benefits from the availability of extensive 3D CT databases. Significant differences between CT and magnetic resonance imaging (MRI) in imaging principles, signal characteristics, and data distribution may hinder their practical performance and versatility in MRI-specific applications. Here, we propose Triad, a vision foundation model for 3D MRI. Triad adopts a widely used autoencoder architecture to learn robust representations from 131,170 3D MRI volumes and uses organ-independent imaging descriptions to constrain the semantic distribution of the visual modality. The above pre-training dataset is called Triad-131K, which is currently the largest 3D MRI pre-training dataset. We evaluate Triad across three tasks, namely, organ/tumor segmentation, organ/cancer classification, and medical image registration, in two data modalities (within-domain and out-of-domain) settings using 25 downstream datasets. By initializing models with Triad's pre-trained weights, nnUNet-Triad improves segmentation performance by 2.51% compared to nnUNet-Scratch across 17 datasets. Swin-B-Triad achieves a 3.97% improvement over Swin-B-Scratch in classification tasks across five datasets. SwinUNETR-Triad improves by 4.00% compared to SwinUNETR-Scratch in registration tasks across two datasets. Our study demonstrates that pre-training can improve performance when the data modalities and organs of upstream and downstream tasks are consistent.

To deploy machine learning models in the real world, researchers have proposed many OOD detection algorithms to help models identify unknown samples during the inference phase and prevent them from making untrustworthy predictions. Unlike methods that rely on extra data for outlier exposure training, post hoc methods detect Out-of-Distribution (OOD) samples by developing scoring functions, which are model agnostic and do not require additional training. However, previous post hoc methods may fail to capture the geometric cues embedded in network representations. Thus, in this study, we propose a novel score function based on the optimal transport theory, named OTOD, for OOD detection. We utilize information from features, logits, and the softmax probability space to calculate the OOD score for each test sample. Our experiments show that combining this information can boost the performance of OTOD with a certain margin. Experiments on the CIFAR-10 and CIFAR-100 benchmarks demonstrate the superior performance of our method. Notably, OTOD outperforms the state-of-the-art method GEN by 7.19% in the mean FPR@95 on the CIFAR-10 benchmark using ResNet-18 as the backbone, and by 12.51% in the mean FPR@95 using WideResNet-28 as the backbone. In addition, we provide theoretical guarantees for OTOD. The code is available in https://github.com/HengGao12/OTOD.

Non-small cell lung cancer (NSCLC) remains a major global health challenge, with high post-surgical recurrence rates underscoring the need for accurate pathological response predictions to guide personalized treatments. Although artificial intelligence models show promise in this domain, their clinical adoption is limited by the lack of medically grounded guidance during training, often resulting in non-explainable intrinsic predictions. To address this, we propose Doctor-in-the-Loop, a novel framework that integrates expert-driven domain knowledge with explainable artificial intelligence techniques, directing the model toward clinically relevant anatomical regions and improving both interpretability and trustworthiness. Our approach employs a gradual multi-view strategy, progressively refining the model's focus from broad contextual features to finer, lesion-specific details. By incorporating domain insights at every stage, we enhance predictive accuracy while ensuring that the model's decision-making process aligns more closely with clinical reasoning. Evaluated on a dataset of NSCLC patients, Doctor-in-the-Loop delivers promising predictive performance and provides transparent, justifiable outputs, representing a significant step toward clinically explainable artificial intelligence in oncology.

Detecting out-of-distribution (OOD) nodes in the graph-based machine-learning field is challenging, particularly when in-distribution (ID) node multi-category labels are unavailable. Thus, we focus on feature space rather than label space and find that, ideally, during the optimization of known ID samples, unknown ID samples undergo more significant representation changes than OOD samples, even if the model is trained to fit random targets, which we called the Feature Resonance phenomenon. The rationale behind it is that even without gold labels, the local manifold may still exhibit smooth resonance. Based on this, we further develop a novel graph OOD framework, dubbed Resonance-based Separation and Learning (RSL), which comprises two core modules: (i) a more practical micro-level proxy of feature resonance that measures the movement of feature vectors in one training step. (ii) integrate with synthetic OOD nodes strategy to train an effective OOD classifier. Theoretically, we derive an error bound showing the superior separability of OOD nodes during the resonance period. Empirically, RSL achieves state-of-the-art performance, reducing the FPR95 metric by an average of 18.51% across five real-world datasets.

Deep Neural Networks (DNNs) have demonstrated remarkable success across a wide range of tasks, particularly in fields such as image classification. However, DNNs are highly susceptible to adversarial attacks, where subtle perturbations are introduced to input images, leading to erroneous model outputs. In today's digital era, ensuring the security and integrity of images processed by DNNs is of critical importance. One of the most prominent adversarial attack methods is the Fast Gradient Sign Method (FGSM), which perturbs images in the direction of the loss gradient to deceive the model. This paper presents a novel approach for detecting and filtering FGSM adversarial attacks in image processing tasks. Our proposed method evaluates 10,000 images, each subjected to five different levels of perturbation, characterized by $\epsilon$ values of 0.01, 0.02, 0.05, 0.1, and 0.2. These perturbations are applied in the direction of the loss gradient. We demonstrate that our approach effectively filters adversarially perturbed images, mitigating the impact of FGSM attacks. The method is implemented in Python, and the source code is publicly available on GitHub for reproducibility and further research.