相关论文: Why Physics Still Matters: Improving Machine Learn…

Machine-learning models are increasingly used to predict properties of atoms in chemical systems. There have been major advances in developing descriptors and regression frameworks for this task, typically starting from (relatively) small…

Accurate prediction of molecular properties is essential in drug discovery and related fields. However, existing graph neural networks (GNNs) often struggle to simultaneously capture both local and global molecular structures. In this work,…

Machine learning (ML) is widely used in drug discovery to train models that predict protein-ligand binding. These models are of great value to medicinal chemists, in particular if they provide case-specific insight into the physical…

Recently, machine-learning approaches have accelerated computational materials design and the search for advanced solid electrolytes. However, the predictors are currently limited to static structural parameters, which may not fully account…

This study aims to predict the spatio-temporal evolution of physical quantities observed in multi-layered display panels subjected to the drop impact of a ball. To model these complex interactions, graph neural networks have emerged as…

Known for their ability to identify hidden patterns in data, artificial neural networks are among the most powerful machine learning tools. Most notably, neural networks have played a central role in identifying states of matter and phase…

Material representations that are compatible with machine learning models play a key role in developing models that exhibit high accuracy for property prediction. Atomic orbital interactions are one of the important factors that govern the…

Machine Learning tools are nowadays widely applied extensively to the prediction of the properties of molecular materials, using datasets extracted from high-throughput computational models. In several cases of scientific and technological…

In machine-learning-assisted high-throughput defect studies, a defect-aware latent representation of the supercell structure is crucial to the accurate prediction of defect properties. The performance of current graph neural network (GNN)…

Molecular property prediction is essential in a variety of contemporary scientific fields, such as drug development and designing energy storage materials. Although there are many machine learning models available for this purpose, those…

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…

Metal-organic frameworks (MOFs) have emerged as promising materials for various applications due to their unique structural properties and versatile functionalities. This study presents a comprehensive investigation of machine learning…

Prediction of molecular properties, including physico-chemical properties, is a challenging task in chemistry. Herein we present a new state-of-the-art multitask prediction method based on existing graph neural network models. We have used…

Artificial neural networks (NNs) are one of the most frequently used machine learning approaches to construct interatomic potentials and enable efficient large-scale atomistic simulations with almost ab initio accuracy. However, the…

Here we present a machine learning framework and model implementation that can learn to simulate a wide variety of challenging physical domains, involving fluids, rigid solids, and deformable materials interacting with one another. Our…

Foundation models (FMs) have recently shown remarkable in-context learning (ICL) capabilities across diverse scientific domains. In this work, we introduce a unified in-context learning foundation model (ICL-FM) framework for materials…

Accurately simulating physics is crucial across scientific domains, with applications spanning from robotics to materials science. While traditional mesh-based simulations are precise, they are often computationally expensive and require…

Graphs are a powerful data structure for representing relational data and are widely used to describe complex real-world systems. Probabilistic Graphical Models (PGMs) and Graph Neural Networks (GNNs) can both leverage graph-structured…

Floods are the most common form of natural disaster and accurate flood forecasting is essential for early warning systems. Previous work has shown that machine learning (ML) models are a promising way to improve flood predictions when…

Materials characterization remains a significant, time-consuming undertaking. Generally speaking, spectroscopic techniques are used in conjunction with empirical and ab-initio calculations in order to elucidate structure. These experimental…