相关论文: Topological Learning Prediction of Virus-like Part…

Virus-like particles (VLPs) are valuable for vaccine development due to their immune-triggering properties. Understanding their stoichiometry, the number of protein subunits to form a VLP, is critical for vaccine optimisation. However,…

Accurate prediction of protein-ligand binding affinity remains a central challenge in structure-based drug discovery. The effectiveness of machine learning models critically depends on the quality of molecular descriptors, for which…

Topological Machine Learning (TML) is an emerging field that leverages techniques from algebraic topology to analyze complex data structures in ways that traditional machine learning methods may not capture. This tutorial provides a…

This proof of concept (PoC) assesses the ability of machine learning (ML) classifiers to predict the presence of a stenosis in a three vessel arterial system consisting of the abdominal aorta bifurcating into the two common iliacs. A…

Understanding how protein mutations affect protein-nucleic acid binding is critical for unraveling disease mechanisms and advancing therapies. Current experimental approaches are laborious, and computational methods remain limited in…

This paper proposes a machine learning (ML) method to predict stable molecular geometries from their chemical composition. The method is useful for generating molecular conformations which may serve as initial geometries for saving time…

Polynomial machine learning potentials (MLPs) based on polynomial rotational invariants have been systematically developed for various systems and applied to efficiently predict crystal structures. In this study, we propose a robust…

Particle learning (PL) provides state filtering, sequential parameter learning and smoothing in a general class of state space models. Our approach extends existing particle methods by incorporating the estimation of static parameters via a…

There is growing interest in using machine learning (ML) methods for structural metamodeling due to the substantial computational cost of traditional simulations. Purely data-driven strategies often face limitations in model robustness,…

Vision-Language Pretraining (VLP) has shown impressive results on diverse downstream tasks by offline training on large-scale datasets. Regarding the growing nature of real-world data, such an offline training paradigm on ever-expanding…

In this paper, we propose a data-driven method to learn interpretable topological features of biomolecular data and demonstrate the efficacy of parsimonious models trained on topological features in predicting the stability of synthetic…

Numerical N-body simulations are commonly used to explore stability regions around exoplanets, offering insights into the possible existence of satellites and ring systems. This study aims to utilize Machine Learning (ML) techniques to…

Polymers underpin applications across energy, healthcare, and materials science, yet their vast chemical space makes systematic discovery challenging. Most machine learning approaches represent polymers as molecular graphs of a single…

We present a machine learning approach that leverages persistent homology to classify bacterial flagellar motors into two functional states: rotated and stalled. By embedding protein structural data into a topological framework, we extract…

Parallel Continual Learning (PCL) tasks investigate the training methods for continual learning with multi-source input, where data from different tasks are learned as they arrive. PCL offers high training efficiency and is well-suited for…

Latent space matching, which consists of matching distributions of features in latent space, is a crucial component for tasks such as adversarial attacks and defenses, domain adaptation, and generative modelling. Metrics for probability…

Privacy-preserving machine learning (PPML) based on cryptographic protocols has emerged as a promising paradigm to protect user data privacy in cloud-based machine learning services. While it achieves formal privacy protection, PPML often…

Genetic mutations frequently disrupt protein structure, stability, and solubility, acting as primary drivers for a wide spectrum of diseases. Despite the critical importance of these molecular alterations, existing computational models…

Visual Language Models (VLMs) have achieved remarkable progress, yet their reliability under small, meaning-preserving input changes remains poorly understood. We present the first large-scale, systematic study of VLM robustness to benign…

First-principles computations are the driving force behind numerous discoveries of hydride-based superconductors, mostly at high pressures, during the last decade. Machine-learning (ML) approaches can further accelerate the future…