相关论文: Advancing Ligand-based Virtual Screening and Molec…

Directed evolution is a molecular biology technique that is transforming protein engineering by creating proteins with desirable properties and functions. However, it is experimentally impossible to perform the deep mutational scanning of…

Automatic detection and segmentation of objects in 2D and 3D microscopy data is important for countless biomedical applications. In the natural image domain, spatial embedding-based instance segmentation methods are known to yield…

Given the inherent class imbalance issue within student performance datasets, samples belonging to the edges of the target class distribution pose a challenge for predictive machine learning algorithms to learn. In this paper, we introduce…

Successful machine learning on graphs or networks requires embeddings that not only represent nodes and edges as low-dimensional vectors but also preserve the graph structure. Established methods for generating embeddings require flexible…

In a Phase II dose-finding study with a placebo control, a new drug with several dose levels is compared with a placebo to test for the effectiveness of the new drug. The main focus of such studies often lies in the characterization of the…

Structure based ligand discovery is one of the most successful approaches for augmenting the drug discovery process. Currently, there is a notable shift towards machine learning (ML) methodologies to aid such procedures. Deep learning has…

Molecular pretrained representations (MPR) has emerged as a powerful approach for addressing the challenge of limited supervised data in applications such as drug discovery and material design. While early MPR methods relied on 1D sequences…

Unsupervised embeddings are fundamental to numerous machine learning applications, yet their evaluation remains a challenging task. Traditional assessment methods often rely on extrinsic variables, such as performance in downstream tasks,…

Medical decision-making requires integrating diverse medical information, from imaging to clinical narratives. These medical modalities are often acquired in a many-to-many manner. However, current medical vision-language pretraining models…

Deep metric learning aims to construct an embedding space where samples of the same class are close to each other, while samples of different classes are far away from each other. Most existing deep metric learning methods attempt to…

Retrieval augmentation has become an effective solution to empower large language models (LLMs) with external and verified knowledge sources from the database, which overcomes the limitations and hallucinations of LLMs in handling…

Identifying novel drug-target interactions (DTI) is a critical and rate limiting step in drug discovery. While deep learning models have been proposed to accelerate the identification process, we show that state-of-the-art models fail to…

In this paper, we propose a novel approach for manifold learning that combines the Earthmover's distance (EMD) with the diffusion maps method for dimensionality reduction. We demonstrate the potential benefits of this approach for learning…

Contemporary approaches to instance segmentation in cell science use 2D or 3D convolutional networks depending on the experiment and data structures. However, limitations in microscopy systems or efforts to prevent phototoxicity commonly…

Machine learning is often used in virtual screening to find compounds that are pharmacologically active on a target protein. The weave module is a type of graph convolutional deep neural network that uses not only features focusing on atoms…

The arc of drug discovery entails a multiparameter optimization problem spanning vast length scales. They key parameters range from solubility (angstroms) to protein-ligand binding (nanometers) to in vivo toxicity (meters). Through feature…

In silico prediction of the ligand binding pose to a given protein target is a crucial but challenging task in drug discovery. This work focuses on blind flexible selfdocking, where we aim to predict the positions, orientations and…

Traditional anomaly detection methods focus on detecting inter-class variations while medical image novelty identification is inherently an intra-class detection problem. For example, a machine learning model trained with normal chest X-ray…

Synthetic images are an option for augmenting limited medical imaging datasets to improve the performance of various machine learning models. A common metric for evaluating synthetic image quality is the Fr\'echet Inception Distance (FID)…

Deep learning has proven to yield fast and accurate predictions of quantum-chemical properties to accelerate the discovery of novel molecules and materials. As an exhaustive exploration of the vast chemical space is still infeasible, we…