相关论文: GenMol: A Drug Discovery Generalist with Discrete …

Deep generative models are rapidly advancing structure-based drug design, offering substantial promise for generating small molecule ligands that bind to specific protein targets. However, most current approaches assume a rigid protein…

We report a series of deep learning models to solve complex forward and inverse design problems in molecular modeling and design. Using both diffusion models inspired by nonequilibrium thermodynamics and attention-based transformer…

Denoising diffusion probabilistic models (DDPMs) have pioneered new state-of-the-art results in disciplines such as computer vision and computational biology for diverse tasks ranging from text-guided image generation to structure-guided…

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…

Generating molecules with desired chemical properties presents a critical challenge in fields such as chemical synthesis and drug discovery. Recent advancements in artificial intelligence (AI) and deep learning have significantly…

Domain generalization (DG) for object detection aims to enhance detectors' performance in unseen scenarios. This task remains challenging due to complex variations in real-world applications. Recently, diffusion models have demonstrated…

Multimodal biomedical Vision-Language Models (VLMs) exhibit immense potential in the field of Continual Learning (CL). However, they confront a core dilemma: how to preserve fine-grained intra-modality features while bridging the…

Discrete graph generation has emerged as a powerful paradigm for modeling graph data, often relying on highly expressive neural backbones such as transformers or higher-order architectures. We revisit this design choice by introducing…

Deep generative models such as diffusion and flow matching are powerful machine learning tools capable of learning and sampling from high-dimensional distributions. They are particularly useful when the training data appears to be…

Self-supervised neural language models have recently found wide applications in generative design of organic molecules and protein sequences as well as representation learning for downstream structure classification and functional…

Due to the vast design space of molecules, generating molecules conditioned on a specific sub-structure relevant to a particular function or therapeutic target is a crucial task in computer-aided drug design. Existing works mainly focus on…

Genome modeling conventionally treats gene sequence as a language, reflecting its structured motifs and long-range dependencies analogous to linguistic units and organization principles such as words and syntax. Recent studies utilize…

Deploying generative machine learning techniques to generate novel chemical structures based on molecular fingerprint representation has been well established in molecular design. Typically, sequential learning (SL) schemes such as hidden…

Traditional molecule generation methods often rely on sequence- or graph-based representations, which can limit their expressive power or require complex permutation-equivariant architectures. This paper introduces a novel paradigm for…

Graph generation techniques are increasingly being adopted for drug discovery. Previous graph generation approaches have utilized relatively small molecular building blocks such as atoms or simple cycles, limiting their effectiveness to…

Prevalent semantic segmentation solutions are, in essence, a dense discriminative classifier of p(class|pixel feature). Though straightforward, this de facto paradigm neglects the underlying data distribution p(pixel feature|class), and…

Deep Generative Models (DGMs), including Energy-Based Models (EBMs) and Score-based Generative Models (SGMs), have advanced high-fidelity data generation and complex continuous distribution approximation. However, their application in…

Mammography is the most commonly used imaging modality for breast cancer screening, driving an increasing demand for deep-learning techniques to support large-scale analysis. However, the development of accurate and robust methods is often…

In data-driven drug discovery, designing molecular descriptors is a very important task. Deep generative models such as variational autoencoders (VAEs) offer a potential solution by designing descriptors as probabilistic latent vectors…

We propose a new probabilistic framework that allows mobile robots to autonomously learn deep, generative models of their environments that span multiple levels of abstraction. Unlike traditional approaches that combine engineered models…