相关论文: Machine Learning Product State Distributions from …

Machine learning-based models to predict product state distributions from a distribution of reactant conditions for atom-diatom collisions are presented and quantitatively tested. The models are based on function-, kernel- and grid-based…

The prediction of product translational, vibrational, and rotational energy distributions for arbitrary initial conditions for reactive atom+diatom collisions is of considerable practical interest in atmospheric re-entry. Due to the large…

We have generated an open-source dataset of over 30000 organic chemistry gas phase partition functions. With this data, a machine learning deep neural network estimator was trained to predict partition functions of unknown organic chemistry…

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…

The ab initio calculation of exact quantum reaction rate constants comes at a high cost due to the required dynamics of reactants on multidimensional potential energy surfaces. In turn, this impedes the rapid design of the kinetics for…

The calculation of reactive properties is a challenging task in chemical reaction discovery. Machine learning (ML) methods play an important role in accelerating electronic structure predictions of activation energies and reaction…

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…

Modeling probability distributions via the wave function of a quantum state is central to quantum-inspired generative modeling and quantum state tomography (QST). We investigate a common failure mode in training randomly initialized matrix…

Fast and accurate treatment of collisions in the context of modern N-body planet formation simulations remains a challenging task due to inherently complex collision processes. We aim to tackle this problem with machine learning (ML), in…

The existing core methods, which are employed by the popular CTL model checking tools, are facing the famous state explode problem. In our previous study, a method based on the Machine Learning (ML) algorithms was proposed to address this…

While machine learning (ML) models have been able to achieve unprecedented accuracies across various prediction tasks in quantum chemistry, it is now apparent that accuracy on a test set alone is not a guarantee for robust chemical modeling…

A recent line of work has focused on training machine learning (ML) models in the performative setting, i.e. when the data distribution reacts to the deployed model. The goal in this setting is to learn a model which both induces a…

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)…

Machine Learning (ML) algorithms have been demonstrated to be capable of predicting impact parameter in heavy-ion collisions from transport model simulation events with perfect detector response. We extend the scope of ML application to…

Markov state models (MSMs) are a powerful tool to analyze and coarse-grain complex dynamical data into interpretable kinetic processes. This capability is particularly important in heterogeneous catalysis, where a medley of reactants and…

A novel method for identifying the nature of QCD transitions in heavy-ion collision experiments is introduced. PointNet based Deep Learning (DL) models are developed to classify the equation of state (EoS) that drives the hydrodynamic…

Machine learning (ML) has found broad applicability in quantum information science in topics as diverse as experimental design, state classification, and even studies on quantum foundations. Here, we experimentally realize an approach for…

Control valve stiction, a friction that prevents smooth valve movement, is a common fault in industrial process systems that causes instability, equipment wear, and higher maintenance costs. Many plants still operate with conventional…

Direct simulation of biomolecular dynamics in thermal equilibrium is challenging due to the metastable nature of conformation dynamics and the computational cost of molecular dynamics. Biased or enhanced sampling methods may improve the…

With the capability to find the best fit to arbitrarily complicated data patterns, machine-learning (ML) enhanced quantum state tomography (QST) has demonstrated its advantages in extracting complete information about the quantum states.…