相关论文: MC-GNNAS-Dock: Multi-criteria GNN-based Algorithm …

We propose a deep learning-based solution for the problem of feature learning in one-class classification. The proposed method operates on top of a Convolutional Neural Network (CNN) of choice and produces descriptive features while…

The commitment to single-precision floating-point arithmetic is widespread in the deep learning community. To evaluate whether this commitment is justified, the influence of computing precision (single and double precision) on the…

Elucidating and accurately predicting the druggability and bioactivities of molecules plays a pivotal role in drug design and discovery and remains an open challenge. Recently, graph neural networks (GNN) have made remarkable advancements…

Structure-based drug design (SBDD) aims to discover drug candidates by finding molecules (ligands) that bind tightly to a disease-related protein (targets), which is the primary approach to computer-aided drug discovery. Recently, applying…

We present the first differentiable Network Architecture Search (NAS) for Graph Neural Networks (GNNs). GNNs show promising performance on a wide range of tasks, but require a large amount of architecture engineering. First, graphs are…

Deploying deep neural networks (DNNs) on microcontrollers (TinyML) is a common trend to process the increasing amount of sensor data generated at the edge, but in practice, resource and latency constraints make it difficult to find optimal…

Predicting molecular properties is a critical component of drug discovery. Recent advances in deep learning, particularly Graph Neural Networks (GNNs), have enabled end-to-end learning from molecular structures, reducing reliance on manual…

The development of novel pharmaceuticals represents a significant challenge in modern science, with substantial costs and time investments. Deep generative models have emerged as promising tools for accelerating drug discovery by…

DNA-Encoded Library (DEL) technology has enabled significant advances in hit identification by enabling efficient testing of combinatorially-generated molecular libraries. DEL screens measure protein binding affinity though sequencing reads…

Binary optimization has a wide range of applications in combinatorial optimization problems such as MaxCut, MIMO detection, and MaxSAT. However, these problems are typically NP-hard due to the binary constraints. We develop a novel…

Drug discovery is a complex and resource-intensive process, making early prediction of approval outcomes critical for optimizing research investments. While classical machine learning and deep learning methods have shown promise in drug…

To address the weight coupling problem, certain studies introduced few-shot Neural Architecture Search (NAS) methods, which partition the supernet into multiple sub-supernets. However, these methods often suffer from computational…

Accurate extraction of molecular representations is a critical step in the drug discovery process. In recent years, significant progress has been made in molecular representation learning methods, among which multi-modal molecular…

Molecular property prediction is essential for applications such as drug discovery and toxicity assessment. While Graph Neural Networks (GNNs) have shown promising results by modeling molecules as molecular graphs, their reliance on…

3D face alignment is a very challenging and fundamental problem in computer vision. Existing deep learning-based methods manually design different networks to regress either parameters of a 3D face model or 3D positions of face vertices.…

Neural Architecture Search (NAS) has emerged as a favoured method for unearthing effective neural architectures. Recent development of large models has intensified the demand for faster search speeds and more accurate search results.…

We demonstrate the application of mixture density networks (MDNs) in the context of automated radiation therapy treatment planning. It is shown that an MDN can produce good predictions of dose distributions as well as reflect uncertain…

Currently, the field of structure-based drug design is dominated by three main types of algorithms: search-based algorithms, deep generative models, and reinforcement learning. While existing works have typically focused on comparing models…

The problem of relevant and diverse subset selection has a wide range of applications, including recommender systems and retrieval-augmented generation (RAG). For example, in recommender systems, one is interested in selecting relevant…

Multi-criteria decision making (MCDM) is necessary for choosing one from the available alternatives (or from the obtained Pareto-optimal solutions for multi-objective optimization), where the performance of each alternative is quantified…