相关论文: Multi-objective Molecular Optimization for Opioid …

The goal of structure-based drug discovery is to find small molecules that bind to a given target protein. Deep learning has been used to generate drug-like molecules with certain cheminformatic properties, but has not yet been applied to…

Discovery of atomistic systems with desirable properties is a major challenge in chemistry and material science. Here we introduce a novel, autoregressive, convolutional deep neural network architecture that generates molecular equilibrium…

Deep learning has become a popular tool for medical image analysis, but the limited availability of training data remains a major challenge, particularly in the medical field where data acquisition can be costly and subject to privacy…

Drug discovery is a complex process that involves multiple stages and tasks. However, existing molecular generative models can only tackle some of these tasks. We present Generalist Molecular generative model (GenMol), a versatile framework…

Accurate estimation of tacrolimus exposure, quantified by the area under the concentration-time curve (AUC), is essential for precision dosing after renal transplantation. Current practice relies on population pharmacokinetic (PopPK) models…

Geometric representation-conditioned molecule generation provides an effective paradigm that decouples molecule representation modeling from structure generation. By decoupling molecule generation into two stages-first generating a…

Out-of-distribution (OOD) detection is essential for ensuring the reliability and safety of machine learning systems. In recent years, it has received increasing attention, particularly through post-hoc detection and training-based methods.…

Out of distribution (OOD) detection remains a critical challenge in malware classification due to the substantial intra family variability introduced by polymorphic and metamorphic malware variants. Most existing deep learning based malware…

Out-of-distribution (OOD) detection identifies test samples that differ from the training data, which is critical to ensuring the safety and reliability of machine learning (ML) systems. While a plethora of methods have been developed to…

Topology Optimization seeks to find the best design that satisfies a set of constraints while maximizing system performance. Traditional iterative optimization methods like SIMP can be computationally expensive and get stuck in local…

During the forward pass of Deep Neural Networks (DNNs), inputs gradually transformed from low-level features to high-level conceptual labels. While features at different layers could summarize the important factors of the inputs at varying…

Designing new molecules with a set of predefined properties is a core problem in modern drug discovery and development. There is a growing need for de-novo design methods that would address this problem. We present MolecularRNN, the graph…

Therapeutic antibody candidates often require extensive engineering to improve key functional and developability properties before clinical development. This can be achieved through iterative design, where starting molecules are optimized…

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.…

The dearth of prescribing guidelines for physicians is one key driver of the current opioid epidemic in the United States. In this work, we analyze medical and pharmaceutical claims data to draw insights on characteristics of patients who…

The optimal dynamic treatment rule (ODTR) framework offers an approach for understanding which kinds of patients respond best to specific treatments -- in other words, treatment effect heterogeneity. Recently, there has been a proliferation…

Object detection (OD) has become vital for numerous computer vision applications, but deploying it on resource-constrained IoT devices presents a significant challenge. These devices, often powered by energy-efficient microcontrollers,…

Computer-aided molecular design (CAMD) studies quantitative structure-property relationships and discovers desired molecules using optimization algorithms. With the emergence of machine learning models, CAMD score functions may be replaced…

Research around Spiking Neural Networks has ignited during the last years due to their advantages when compared to traditional neural networks, including their efficient processing and inherent ability to model complex temporal dynamics.…

Augmentation by generative modelling yields a promising alternative to the accumulation of surgical data, where ethical, organisational and regulatory aspects must be considered. Yet, the joint synthesis of (image, mask) pairs for…