相关论文: Pharmacophore-based design by learning on voxel gr…

Structure-based drug design (SBDD), which aims to generate 3D ligand molecules binding to target proteins, is a fundamental task in drug discovery. Existing SBDD methods typically treat protein as rigid and neglect protein structural change…

Modern drug discovery is often time-consuming, complex and cost-ineffective due to the large volume of molecular data and complicated molecular properties. Recently, machine learning algorithms have shown promising results in virtual…

Generating molecular graphs with desired chemical properties driven by deep graph generative models provides a very promising way to accelerate drug discovery process. Such graph generative models usually consist of two steps: learning…

3D generative models have shown significant promise in structure-based drug design (SBDD), particularly in discovering ligands tailored to specific target binding sites. Existing algorithms often focus primarily on ligand-target binding,…

There is substantial interest in developing artificial intelligence systems to support radiologists across tasks ranging from segmentation to report generation. Existing computed tomography (CT) foundation models have largely focused on…

Virtual screening plays a pivotal role in early drug discovery, traditionally dominated by physics-based methods. While these approaches offer detailed insights, they are often hindered by high computational costs, limited sampling, and…

Drug development is a critical but notoriously resource- and time-consuming process. In this manuscript, we develop a novel generative artificial intelligence (genAI) method DiffSMol to facilitate drug development. DiffSmol generates 3D…

Designing 3D ligands within a target binding site is a fundamental task in drug discovery. Existing structured-based drug design methods treat all ligand atoms equally, which ignores different roles of atoms in the ligand for drug design…

Generating novel active molecules for a given protein is an extremely challenging task for generative models that requires an understanding of the complex physical interactions between the molecule and its environment. In this paper, we…

Despite substantial progress in machine learning for scientific discovery in recent years, truly de novo design of small molecules which exhibit a property of interest remains a significant challenge. We introduce LambdaZero, a generative…

Given a query from one modality, few-shot cross-modal retrieval (CMR) retrieves semantically similar instances in another modality with the target domain including classes that are disjoint from the source domain. Compared with classical…

Large language models and large multimodal models (LLMs and LMMs) deliver strong generative performance but suffer from slow decoding, a problem that becomes more severe when handling visual inputs, whose sequences typically contain many…

Proteins in complex with small molecule ligands represent the core of structure-based drug discovery. However, three-dimensional representations are absent from most deep-learning-based generative models. We here present a graph-based…

Cross-modal 3D medical image analysis requires voxelwise representations that remain anatomically consistent across imaging contrasts, scanners, and acquisition protocols. Recent work has shown that frozen 2D Vision Transformer (ViT)…

Contrastively-trained Vision-Language Models (VLMs), such as CLIP, have become the standard approach for learning discriminative vision-language representations. However, these models often exhibit shallow language understanding,…

Speculative decoding accelerates Large Language Model inference via a draft-then-verify paradigm, yet the output projection layer becomes a bottleneck as vocabulary sizes scale. While existing static pruning methods effectively reduce this…

Machine learning approaches to Structure-Based Drug Design (SBDD) have proven quite fertile over the last few years. In particular, diffusion-based approaches to SBDD have shown great promise. We present a technique which expands on this…

High-content phenotypic screening, including high-content imaging (HCI), has gained popularity in the last few years for its ability to characterize novel therapeutics without prior knowledge of the protein target. When combined with deep…

Current image captioning works usually focus on generating descriptions in an autoregressive manner. However, there are limited works that focus on generating descriptions non-autoregressively, which brings more decoding diversity. Inspired…

There has been recent interest in the use of magnitude-based fitting methods for estimating proton density fat fraction (PDFF) and R2* from chemical shift-encoded MRI (CSE-MRI) data, since these methods can still be used when complex- based…