相关论文: A Comparative Study of Machine Learning Models for…

We train an equivariant machine learning model to predict energies and forces for a real-world study of hydrogen combustion under conditions of finite temperature and pressure. This challenging case for reactive chemistry illustrates that…

The combination of modern scientific computing with electronic structure theory can lead to an unprecedented amount of data amenable to intelligent data analysis for the identification of meaningful, novel, and predictive structure-property…

It is well known that numerical simulations of high-speed reacting flows, in the framework of state-to-state formulations, are the most detailed but also often prohibitively computationally expensive. In this work, we start to investigate…

Predicting monomer reactivity ratios is crucial for controlling monomer sequence distribution in copolymers and their properties. Traditional experimental methods of determining reactivity ratios are time-consuming and resource-intensive,…

The environmental impacts of global warming driven by methane (CH4) emissions have catalyzed significant research initiatives in developing novel technologies that enable proactive and rapid detection of CH4. Several data-driven machine…

Synthesis of advanced inorganic materials with minimum number of trials is of paramount importance towards the acceleration of inorganic materials development. The enormous complexity involved in existing multi-variable synthesis methods…

Mechanistic understanding of organic reactions can facilitate reaction development, impurity prediction, and in principle, reaction discovery. While several machine learning models have sought to address the task of predicting reaction…

Easy and effective usage of computational resources is crucial for scientific calculations. Following our recent work of machine-learning (ML) assisted scheduling optimization [Ref: J. Comput. Chem. 2023, 44, 1174], we further propose 1)…

Predicting the outcome of liquid droplet collisions is an extensively studied phenomenon but the current physics based models for predicting the outcomes are poor (accuracy $\approx 43\%$). The key weakness of these models is their limited…

Continual learning (CL) is essential for deploying large language models (LLMs) in dynamic real-world environments without the need for costly retraining. Recent model merging-based methods have attracted significant attention, but they…

Machine learning (ML) provides access to fast and accurate quantum chemistry (QC) calculations for various properties of interest such as excitation energies. It is often the case that high accuracy in prediction using an ML model, demands…

Machine-learning potentials (MLPs) for atomistic simulations are a promising alternative to conventional classical potentials. Current approaches rely on descriptors of the local atomic environment with dimensions that increase…

First-principles atomistic simulations are essential for understanding complex material phenomena but are fundamentally limited by their computational cost. While Machine Learning Interatomic Potentials (MLIPs) have drastically improved…

The simulation of high-energy physics collision events is a key element for data analysis at present and future particle accelerators. The comparison of simulation predictions to data allows looking for rare deviations that can be due to…

Molecular dynamics simulations are an important tool for describing the evolution of a chemical system with time. However, these simulations are inherently held back either by the prohibitive cost of accurate electronic structure theory…

Imitation learning is a widely used approach for training agents to replicate expert behavior in complex decision-making tasks. However, existing methods often struggle with compounding errors and limited generalization, due to the inherent…

Machine learning (ML) has emerged as a pervasive tool in science, engineering, and beyond. Its success has also led to several synergies with molecular dynamics (MD) simulations, which we use to identify and characterize the major…

The development of machine learning models has led to an abundance of datasets containing quantum mechanical (QM) calculations for molecular and material systems. However, traditional training methods for machine learning models are unable…

Predictive materials synthesis is the primary bottleneck in realizing new functional and quantum materials. Strategies for synthesis of promising materials are currently identified by time-consuming trial and error approaches and there are…

The predictive accuracy of Machine Learning (ML) models of molecular properties depends on the choice of the molecular representation. Based on the postulates of quantum mechanics, we introduce a hierarchy of representations which meet…