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

We propose the molecular omics network (MOOMIN) a multimodal graph neural network used by AstraZeneca oncologists to predict the synergy of drug combinations for cancer treatment. Our model learns drug representations at multiple scales…

Training Neural Networks (NNs) to behave as Model Predictive Control (MPC) algorithms is an effective way to implement them in constrained embedded devices. By collecting large amounts of input-output data, where inputs represent system…

In recent years the scientific community has devoted much effort in the development of deep learning models for the generation of new molecules with desirable properties (i.e. drugs). This has produced many proposals in literature. However,…

Purpose: To develop a neural ordinary differential equation (ODE) model for visualizing deep neural network (DNN) behavior during multi-parametric MRI (mp-MRI) based glioma segmentation as a method to enhance deep learning explainability.…

Out-of-distribution (OOD) detection is essential to prevent anomalous inputs from causing a model to fail during deployment. While improved OOD detection methods have emerged, they often rely on the final layer outputs and require a full…

While tumor dynamic modeling has been widely applied to support the development of oncology drugs, there remains a need to increase predictivity, enable personalized therapy, and improve decision-making. We propose the use of Tumor Dynamic…

When machine learning (ML) models are supplied with data outside their training distribution, they are more likely to make inaccurate predictions; in a cyber-physical system (CPS), this could lead to catastrophic system failure. To mitigate…

Molecular conformation generation (MCG) is a fundamental and important problem in drug discovery. Many traditional methods have been developed to solve the MCG problem, such as systematic searching, model-building, random searching,…

Out-of-distribution (OOD) detection is an important task in machine learning systems for ensuring their reliability and safety. Deep probabilistic generative models facilitate OOD detection by estimating the likelihood of a data sample.…

The discovery of functional molecules is an expensive and time-consuming process, exemplified by the rising costs of small molecule therapeutic discovery. One class of techniques of growing interest for early-stage drug discovery is de novo…

Drug combination therapy has become a increasingly promising method in the treatment of cancer. However, the number of possible drug combinations is so huge that it is hard to screen synergistic drug combinations through wet-lab…

Despite outstanding semantic scene segmentation in closed-worlds, deep neural networks segment novel instances poorly, which is required for autonomous agents acting in an open world. To improve out-of-distribution (OOD) detection for…

The growing demand for molecules with tailored properties in fields such as drug discovery and chemical engineering has driven advancements in computational methods for molecular design. Machine learning-based approaches for de-novo…

Precise estimation of treatment effects is crucial for evaluating intervention effectiveness. While deep learning models have exhibited promising performance in learning counterfactual representations for treatment effect estimation (TEE),…

On-device machine learning (ODML) enables powerful edge applications, but power consumption remains a key challenge for resource-constrained devices. To address this, developers often face a trade-off between model accuracy and power…

Deep learning models, such as the fully convolutional network (FCN), have been widely used in 3D biomedical segmentation and achieved state-of-the-art performance. Multiple modalities are often used for disease diagnosis and quantification.…

Evolutionary algorithms based on modeling the statistical dependencies (interactions) between the variables have been proposed to solve a wide range of complex problems. These algorithms learn and sample probabilistic graphical models able…

Prognostic task is of great importance as it closely related to the survival analysis of patients, the optimization of treatment plans and the allocation of resources. The existing prognostic models have shown promising results on specific…

Finetuning a Large Language Model (LLM) is crucial for generating results towards specific objectives. This research delves into the realm of drug optimization and introduce a novel reinforcement learning algorithm to finetune a drug…

Drug Discovery is a fundamental and ever-evolving field of research. The design of new candidate molecules requires large amounts of time and money, and computational methods are being increasingly employed to cut these costs. Machine…