相关论文: A Neural Prototype for a Virtual Chemical Spectrop…

In silico design of new molecules and materials with desirable quantum properties by high-throughput screening is a major challenge due to the high dimensionality of chemical space. To facilitate its navigation, we present a unification of…

An artificial neural network (ANN) is investigated as a tool for estimating rate coefficients for the collisional excitation of molecules. The performance of such a tool can be evaluated by testing it on a dataset of collisionally-induced…

Graph neural networks (GNNs) have drawn more and more attention from material scientists and demonstrated a high capacity to establish connections between the structure and properties. However, with only unrelaxed structures provided as…

In this work, we use artificial neural networks (ANNs) to recognize the material composition, sizes of nanoparticles and their concentrations in different media with high accuracy, solely from the absorbance spectrum of a macroscopic…

Atomic neural networks (ANNs) constitute a class of machine learning methods for predicting potential energy surfaces and physico-chemical properties of molecules and materials. Despite many successes, developing interpretable ANN…

Artifical neural networks (ANNs) are universal approximators capable of learning any correlation between arbitrary input data with corresponding outputs, which can also be exploited to represent a low-dimensional chemistry manifold in the…

Measuring complex properties in quantum systems, such as measures of quantum entanglement and Bell nonlocality, is inherently challenging. Traditional methods, like quantum state tomography (QST), necessitate a full reconstruction of the…

With the continued innovations of deep neural networks, spiking neural networks (SNNs) that more closely resemble biological brain synapses have attracted attention owing to their low power consumption.However, for continuous data values,…

In previous works, we proposed to estimate cosmological parameters with the artificial neural network (ANN) and the mixture density network (MDN). In this work, we propose an improved method called the mixture neural network (MNN) to…

Atomistic simulations can provide useful insights into the physical properties of multi-principal-element alloys. However, classical potentials mostly fail to capture key quantum (electronic-structure) effects. We present a deep 3D…

The results are presented of a detailed combined experimental and theoretical investigation of the influence of coadsorbed electron-donating alkali atoms and the prototypical electron acceptor molecule TCNQ…

Artificial Neural Networks (ANN) have been popularized in many science and technological areas due to their capacity to solve many complex pattern matching problems. That is the case of Virtual Screening, a research area that studies how to…

Near-infrared (NIR) spectroscopy is a non-invasive, low-cost, reagent-less, and rapid technique to measure chemical concentrations in a wide variety of sample types. However, extracting concentration information from the NIR spectrum…

Molecular communication (MC) is a promising paradigm for applications where traditional electromagnetic communications are impractical. However, decoding chemical signals, especially in multi-transmitter systems, remains a key challenge due…

The graph neural network (GNN) has been a powerful deep-learning tool in chemistry domain, due to its close connection with molecular graphs. Most GNN models collect and update atom and molecule features from the fed atom (and, in some…

ANN (Artificial Neural Networks) modeling methodology was adopted for predicting mechanical properties of aluminum cast composite materials. For this purpose aluminum alloy were developed using conventional foundry method. The composite…

Emerged as a biology-inspired method, Spiking Neural Networks (SNNs) mimic the spiking nature of brain neurons and have received lots of research attention. SNNs deal with binary spikes as their activation and therefore derive extreme…

Accurate amine property prediction is essential for optimizing CO2 capture efficiency in post-combustion processes. Quantum machine learning (QML) can enhance predictive modeling by leveraging superposition, entanglement, and interference…

The demand for high speed data transmission has increased rapidly, leading to advanced optical communication techniques. In the past few years, multiple equalizers based on neural network (NN) have been proposed to recover signal from…

Most chemical processes, such as distillation, absorption, extraction, and catalytic reactions, are extremely complex processes that are affected by multiple factors. The relationships between their input variables and output variables are…