相关论文: ToxicBlend: Virtual Screening of Toxic Compounds w…

Drug resistance is still a major challenge in cancer therapy. Drug combination is expected to overcome drug resistance. However, the number of possible drug combinations is enormous, and thus it is infeasible to experimentally screen all…

Accurate predictions of reactive mixing are critical for many Earth and environmental science problems. To investigate mixing dynamics over time under different scenarios, a high-fidelity, finite-element-based numerical model is built to…

This paper introduces a novel adaptive ensemble framework that synergistically combines XGBoost and neural networks through sophisticated meta-learning. The proposed method leverages advanced uncertainty quantification techniques and…

To address the problem of online automatic inspection of drug liquid bottles in production line, an implantable visual inspection system is designed and the ensemble learning algorithm for detection is proposed based on multi-features…

Machine learning algorithms are vulnerable to poisoning attacks: An adversary can inject malicious points in the training dataset to influence the learning process and degrade the algorithm's performance. Optimal poisoning attacks have…

Process Outcome Prediction entails predicting a discrete property of an unfinished process instance from its partial trace. High-capacity outcome predictors discovered with ensemble and deep learning methods have been shown to achieve top…

Ensembling Large Language Models (LLMs) has gained attention as a promising approach to surpass the performance of individual models by leveraging their complementary strengths. In particular, aggregating models' next-token probability…

In the era of the digitally driven economy, where there has been an exponential surge in digital payment systems and other online activities, various forms of fraudulent activities have accompanied the digital growth, out of which credit…

While both cost-sensitive learning and online learning have been studied extensively, the effort in simultaneously dealing with these two issues is limited. Aiming at this challenge task, a novel learning framework is proposed in this…

Artificial Intelligence predicts drug properties by encoding drug molecules, aiding in the rapid screening of candidates. Different molecular representations, such as SMILES and molecule graphs, contain complementary information for…

Toxic interactions in open-source software development harm community collaboration. To combat this, we propose ToxiShield, a realtime browser extension that identifies and detoxifies toxic code reviews. The framework comprises three…

The rapid growth of live-streaming platforms such as Twitch has introduced complex challenges in moderating toxic behavior. Traditional moderation approaches, such as human annotation and keyword-based filtering, have demonstrated utility,…

Reliable in silico molecular toxicity prediction is a cornerstone of modern drug discovery, offering a scalable alternative to experimental screening. However, the black-box nature of state-of-the-art models remains a significant barrier to…

Identification and verification of molecular properties such as side effects is one of the most important and time-consuming steps in the process of molecule synthesis. For example, failure to identify side effects before submission to…

We present a proof of concept that machine learning techniques can be used to predict the properties of CNOHF energetic molecules from their molecular structures. We focus on a small but diverse dataset consisting of 109 molecular…

Early and accurate detection of Alzheimer's disease (AD) remains a major challenge in medical diagnosis due to its subtle onset and progressive nature. This research introduces an explainable ensemble learning Framework designed to classify…

Motivation: Drug combination is a sensible strategy for disease treatment by improving the efficacy and reducing concomitant side effects. Due to the large number of possible combinations among candidate compounds, exhaustive screening is…

Drug development is an expensive and time-consuming process where thousands of chemical compounds are being tested in order to find those possessing drug-like properties while being safe and effective. One of key parts of the early drug…

Here we address the challenge of profiling causal properties and tracking the transformation of chemical compounds from an algorithmic perspective. We explore the potential of applying a computational interventional calculus based on the…

Model combination, often regarded as a key sub-field of ensemble learning, has been widely used in both academic research and industry applications. To facilitate this process, we propose and implement an easy-to-use Python toolkit, combo,…