相关论文: Accelerating Antimicrobial Discovery with Controll…

Antimicrobial resistance (AMR) is a growing global crisis projected to cause 10 million deaths per year by 2050. While the WHO Global Antimicrobial Resistance and Use Surveillance System (GLASS) provides standardized surveillance data…

Recently, deep generative models have revealed itself as a promising way of performing de novo molecule design. However, previous research has focused mainly on generating SMILES strings instead of molecular graphs. Although current graph…

Therapeutic antibody development has become an increasingly popular approach for drug development. To date, antibody therapeutics are largely developed using large scale experimental screens of antibody libraries containing hundreds of…

Using generative deep learning models and reinforcement learning together can effectively generate new molecules with desired properties. By employing a multi-objective scoring function, thousands of high-scoring molecules can be generated,…

Therapeutic peptides represent a unique class of pharmaceutical agents crucial for the treatment of human diseases. Recently, deep generative models have exhibited remarkable potential for generating therapeutic peptides, but they only…

Drug discovery projects entail cycles of design, synthesis, and testing that yield a series of chemically related small molecules whose properties, such as binding affinity to a given target protein, are progressively tailored to a…

Generative AI presents chemists with novel ideas for drug design and facilitates the exploration of vast chemical spaces. Diffusion models (DMs), an emerging tool, have recently attracted great attention in drug R\&D. This paper…

A specific challenge with deep learning approaches for molecule generation is generating both syntactically valid and chemically plausible molecular string representations. To address this, we propose a novel generative latent-variable…

Objectives. Sustainable management of plant diseases is an open challenge which has relevant economic and environmental impact. Optimal strategies rely on human expertise for field scouting under favourable conditions to assess the current…

Generative machine learning models offer a powerful framework for therapeutic design by efficiently exploring large spaces of biological sequences enriched for desirable properties. Unlike supervised learning methods, which require both…

Generative models for structure-based molecular design hold significant promise for drug discovery, with the potential to speed up the hit-to-lead development cycle, while improving the quality of drug candidates and reducing costs. Data…

This paper presents an underlying framework for both automating and accelerating malware classification, more specifically, mapping malicious executables to known Advanced Persistent Threat (APT) groups. The main feature of this analysis is…

We present a selective sampling method designed to accelerate the training of deep neural networks. To this end, we introduce a novel measurement, the minimal margin score (MMS), which measures the minimal amount of displacement an input…

The generation of toxic content by large language models (LLMs) remains a critical challenge for the safe deployment of language technology. We propose a novel framework for implicit knowledge editing and controlled text generation by…

The boom of DL technology leads to massive DL models built and shared, which facilitates the acquisition and reuse of DL models. For a given task, we encounter multiple DL models available with the same functionality, which are considered…

Industry 4.0 aims to optimize the manufacturing environment by leveraging new technological advances, such as new sensing capabilities and artificial intelligence. The DRAEM technique has shown state-of-the-art performance for unsupervised…

Active learning (AL) is for optimizing the selection of unlabeled data for annotation (labeling), aiming to enhance model performance while minimizing labeling effort. The key question in AL is which unlabeled data should be selected for…

The discriminative approach to classification using deep neural networks has become the de-facto standard in various fields. Complementing recent reservations about safety against adversarial examples, we show that conventional…

Designing safe and sustainable chemicals is critical to combat chemical pollution in our environment. Machine learning (ML) methods have been developed to aid with de novo molecule design. However, data on the environmental impacts of…

Structure-based drug design (SBDD), which aims to generate molecules that can bind tightly to the target protein, is an essential problem in drug discovery, and previous approaches have achieved initial success. However, most existing…