相关论文: PhAME: Phenotype-Aware Molecular Editing via Laten…

Molecular optimization is a crucial aspect of drug discovery, aimed at refining molecular structures to enhance drug efficacy and minimize side effects, ultimately accelerating the overall drug development process. Many molecular…

Machine learning (ML) is revolutionising drug discovery by expediting the prediction of small molecule properties essential for developing new drugs. These properties -- including absorption, distribution, metabolism and excretion (ADME)--…

Microscopy-based phenotypic profiling is scalable for drug discovery but lacks the mechanistic depth of transcriptomics, which remains costly and scarce. Existing multimodal approaches either use images to support other modalities or…

In the context of flexible manufacturing systems that are required to produce different types and quantities of products with minimal reconfiguration, this paper addresses the problem of unsupervised multi-class anomaly detection: develop a…

Recently, molecule generation using deep learning has been actively investigated in drug discovery. In this field, Transformer and VAE are widely used as powerful models, but they are rarely used in combination due to structural and…

Latent Diffusion Models (LDMs) rely heavily on the compressed latent space provided by Variational Autoencoders (VAEs) for high-quality image generation. Recent studies have attempted to obtain generation-friendly VAEs by directly adopting…

We devise an approach for targeted molecular design, a problem of interest in computational drug discovery: given a target protein site, we wish to generate a chemical with both high binding affinity to the target and satisfactory…

Medical image segmentation models struggle with rare abnormalities due to scarce annotated pathological data. We propose DiffAug a novel framework that combines textguided diffusion-based generation with automatic segmentation validation to…

The prediction of absorption, distribution, metabolism, excretion, and toxicity (ADMET) of small molecules from their molecular structure is a central problem in medicinal chemistry with great practical importance in drug discovery.…

Recent advancements in diffusion frameworks have significantly enhanced video editing, achieving high fidelity and strong alignment with textual prompts. However, conventional approaches using image diffusion models fall short in handling…

The performance of deep learning models is critically dependent on sophisticated optimization strategies. While existing optimizers have shown promising results, many rely on first-order Exponential Moving Average (EMA) techniques, which…

Comprehending the long-timescale dynamics of protein-ligand complexes is very important for drug discovery and structural biology, but it continues to be computationally challenging for large biomolecular systems. We introduce…

Medical image segmentation is crucial for clinical diagnosis and treatment planning. Traditional methods typically produce a single segmentation mask, failing to capture inherent uncertainty. Recent generative models enable the creation of…

Taxonomies represent an arborescence hierarchical structure that establishes relationships among entities to convey knowledge within a specific domain. Each edge in the taxonomy signifies a hypernym-hyponym relationship. Taxonomies find…

Efficient exploration of the chemical space to search the candidate drugs that satisfy various constraints is a fundamental task of drug discovery. Advanced deep generative methods attempt to optimize the molecules in the compact latent…

Recent advances in image generation have made diffusion models powerful tools for creating high-quality images. However, their iterative denoising process makes understanding and interpreting their semantic latent spaces more challenging…

In this paper, we address the performance degradation of efficient diffusion models by introducing Multi-architecturE Multi-Expert diffusion models (MEME). We identify the need for tailored operations at different time-steps in diffusion…

The challenges in feature selection, particularly in balancing model accuracy, interpretability, and computational efficiency, remain a critical issue in advancing machine learning methodologies. To address these complexities, this study…

Recent advancements in large language models (LLMs) have significantly enhanced their knowledge and generative capabilities, leading to a surge of interest in leveraging LLMs for high-quality data synthesis. However, synthetic data…

The automation of scientific research through large language models (LLMs) presents significant opportunities but faces critical challenges in knowledge synthesis and quality assurance. We introduce Feedback-Refined Agent Methodology…