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Antimicrobial peptides (AMPs) have exhibited unprecedented potential as biomaterials in combating multidrug-resistant bacteria. Despite the increasing adoption of artificial intelligence for novel AMP design, challenges pertaining to…

Large language models (LLMs) are increasingly used in academic peer review, yet their reliability, alignment with human judgment, and robustness to adversarial attacks remain poorly understood. We present a systematic benchmark of…

Development of the new antimicrobial agents against antibiotic resistance pathogens is the nowadays challenge. Antimicrobial peptides (AMP) occur as important defence agents in many organisms and offer a viable alternative to conventional…

Effective generation of molecular structures, or new chemical entities, that bind to target proteins is crucial for lead identification and optimization in drug discovery. Despite advancements in atom- and motif-wise deep learning models…

Deep learning malware detectors achieve high classification accuracy but suffer from severe interpretability limitations, typically returning probabilistic verdicts that lack forensic context. We introduce AsmRAG, a framework performing…

Human immunodeficiency virus (HIV) is a major public health concern in the United States (U.S.), with about 1.2 million people living with it and about 35,000 newly infected each year. There are considerable geographical disparities in HIV…

To generate drug molecules of desired properties with computational methods is the holy grail in pharmaceutical research. Here we describe an AI strategy, retro drug design, or RDD, to generate novel small molecule drugs from scratch to…

The growing threat of antibiotic resistance necessitates accurate differentiation between bacterial and viral infections for proper antibiotic administration. In this study, a Virus vs. Bacteria machine learning model was developed to…

Bayesian network models are finding success in characterizing enzyme-catalyzed reactions, slow conformational changes, predicting enzyme inhibition, and genomics. In this work, we apply them to statistical modeling of peptides by…

Automatic machine learning is an important problem in the forefront of machine learning. The strongest AutoML systems are based on neural networks, evolutionary algorithms, and Bayesian optimization. Recently AlphaD3M reached…

The field of antibody-based therapeutics has grown significantly in recent years, with targeted antibodies emerging as a potentially effective approach to personalized therapies. Such therapies could be particularly beneficial for complex,…

Deep learning technology has made great achievements in the field of image. In order to defend against malware attacks, researchers have proposed many Windows malware detection models based on deep learning. However, deep learning models…

Deep learning-based approaches for generating novel drug molecules with specific properties have gained a lot of interest in the last few years. Recent studies have demonstrated promising performance for string-based generation of novel…

Deep learning holds a big promise for optimizing existing peptides with more desirable properties, a critical step towards accelerating new drug discovery. Despite the recent emergence of several optimized Antimicrobial peptides(AMP)…

Automatic speech recognition (ASR) systems based on deep neural networks are weak against adversarial perturbations. We propose mixPGD adversarial training method to improve the robustness of the model for ASR systems. In standard…

Searching for potential active compounds in large databases is a necessary step to reduce time and costs in modern drug discovery pipelines. Such virtual screening methods seek to provide predictions that allow the search space to be…

Deep reinforcement learning (DRL) has emerged as a promising approach for robotic control, but its realworld deployment remains challenging due to its vulnerability to environmental perturbations. Existing white-box adversarial attack…

Generative deep learning techniques have demonstrated an impressive capacity for tackling biomolecular design problems in recent years. Despite their high performance, however, they still suffer from a lack of interpretability and rigorous…

Machine Learning (ML) is currently being exploited in numerous applications being one of the most effective Artificial Intelligence (AI) technologies, used in diverse fields, such as vision, autonomous systems, and alike. The trend…

Current pharmaceutical formulation development still strongly relies on the traditional trial-and-error approach by individual experiences of pharmaceutical scientists, which is laborious, time-consuming and costly. Recently, deep learning…