Related papers: Mitigating Molecular Aggregation in Drug Discovery…

Explainable AI(XAI)is a domain focused on providing interpretability and explainability of a decision-making process. In the domain of law, in addition to system and data transparency, it also requires the (legal-) decision-model…

As social media continues to grow rapidly, the prevalence of harassment on these platforms has also increased. This has piqued the interest of researchers in the field of fake detection. Social media data, often forms complex graphs with…

Explainable Artificial Intelligence (XAI) methods help to understand the internal mechanism of machine learning models and how they reach a specific decision or made a specific action. The list of informative features is one of the most…

$\textbf{Purpose}$ To train a cycle-consistent generative adversarial network (CycleGAN) on mammographic data to inject or remove features of malignancy, and to determine whether these AI-mediated attacks can be detected by radiologists.…

Recent advances in deep learning have improved multivariate time series (MTS) classification and regression by capturing complex patterns, but their lack of transparency hinders decision-making. Explainable AI (XAI) methods offer partial…

Neural additive model (NAM) is a recently proposed explainable artificial intelligence (XAI) method that utilizes neural network-based architectures. Given the advantages of neural networks, NAMs provide intuitive explanations for their…

In this paper, we present a memory-augmented algorithm for anomaly detection. Classical anomaly detection algorithms focus on learning to model and generate normal data, but typically guarantees for detecting anomalous data are weak. The…

Existing drug discovery pipelines take 5-10 years and cost billions of dollars. Computational approaches aim to sample from regions of the whole molecular and solid-state compounds called chemical space which could be on the order of 1060 .…

Navigating the vast chemical space of molecular structures to design novel drug molecules with desired target properties remains a central challenge in drug discovery. Recent advances in generative models offer promising solutions. This…

EXplainable AI (XAI) is an essential topic to improve human understanding of deep neural networks (DNNs) given their black-box internals. For computer vision tasks, mainstream pixel-based XAI methods explain DNN decisions by identifying…

Anomaly detection is often considered a challenging field of machine learning due to the difficulty of obtaining anomalous samples for training and the need to obtain a sufficient amount of training data. In recent years, autoencoders have…

Database search is a widely used approach for identifying metabolites from tandem mass spectra (MS/MS). In this strategy, an experimental spectrum is matched against a user-specified database of candidate metabolites, and candidates are…

Explainable Artificial Intelligence (XAI) strategies play a crucial part in increasing the understanding and trustworthiness of neural networks. Nonetheless, these techniques could potentially generate misleading explanations. Blinding…

Chemical toxicity prediction using machine learning is important in drug development to reduce repeated animal and human testing, thus saving cost and time. It is highly recommended that the predictions of computational toxicology models…

Explainability is crucial for improving the transparency of black-box machine learning models. With the advancement of explanation methods such as LIME and SHAP, various XAI performance metrics have been developed to evaluate the quality of…

While contemporary deep learning malware detectors define a dominant defense paradigm, their sophistication also exposes them to novel structural evasion attacks, a limitation we attribute to their inherent inability to express epistemic…

Given a multivariate big time series, can we detect anomalies as soon as they occur? Many existing works detect anomalies by learning how much a time series deviates away from what it should be in the reconstruction framework. However, most…

Large Language Models (LLMs) have demonstrated remarkable capabilities in natural language understanding, reasoning, and generation. However, these systems remain susceptible to malicious prompts that induce unsafe or policy-violating…

Ensuring transparency and trust in artificial intelligence (AI) models is essential as they are increasingly deployed in safety-critical and high-stakes domains. Explainable AI (XAI) has emerged as a promising approach to address this…

Counterfactual explanations have emerged as a prominent method in Explainable Artificial Intelligence (XAI), providing intuitive and actionable insights into Machine Learning model decisions. In contrast to other traditional feature…