相关论文: Understanding the language of molecules: Predictin…

Knowledge of mixtures' phase equilibria is crucial in nature and technical chemistry. Phase equilibria calculations of mixtures require activity coefficients. However, experimental data on activity coefficients is often limited due to high…

Accurate prediction of pure component physiochemical properties is crucial for process integration, multiscale modeling, and optimization. In this work, an enhanced framework for pure component property prediction by using explainable…

The availability of property data is one of the major bottlenecks in the development of chemical processes, often requiring time-consuming and expensive experiments or limiting the design space to a small number of known molecules. This…

With the emergence of Transformer architectures and their powerful understanding of textual data, a new horizon has opened up to predict the molecular properties based on text description. While SMILES are the most common form of…

The recently developed Perturbed-Chain Statistical Associating Fluid Theory (PC-SAFT) is investigated for a wide range of model parameters including the parameter m representing the chain length and the thermodynamic temperature T and…

We demonstrate a machine learning-based approach which predicts the properties of crystal structures following relaxation based on the unrelaxed structure. Use of crystal graph singular values reduces the number of features required to…

Equations of State (EoS) for fluids have been a staple of engineering design and practice for over a century. Available EoS are based on the fitting of a closed-form analytical expression to suitable experimental data. The underlying…

Machine learning (ML) has emerged as a powerful tool for accelerating the computational design and production of materials. In materials science, ML has primarily supported large-scale discovery of novel compounds using first-principles…

Molecular property prediction is an increasingly critical task within drug discovery and development. Typically, neural networks can learn molecular properties using graph-based, language-based or feature-based methods. Recent advances in…

Soft Prompt Tuning (SPT) is a parameter-efficient method for adapting pre-trained language models (PLMs) to specific tasks by inserting learnable embeddings, or soft prompts, at the input layer of the PLM, without modifying its parameters.…

Molecular property prediction is essential in chemistry, especially for drug discovery applications. However, available molecular property data is often limited, encouraging the transfer of information from related data. Transfer learning…

We present a local and transferable machine learning approach capable of predicting the real-space density response of both molecules and periodic systems to external homogeneous electric fields. The new method, SALTER, builds on the…

The prediction of energetically stable crystal structures formed by a given chemical composition is a central problem in solid-state physics. In principle, the crystalline state of assembled atoms can be determined by optimizing the energy…

In condensed matter physics and materials science, predicting material properties necessitates understanding intricate many-body interactions. Conventional methods such as density functional theory (DFT) and molecular dynamics (MD) often…

Although the tailored metal active sites and porous architectures of MOFs hold great promise for engineering challenges ranging from gas separations to catalysis, a lack of understanding of how to improve their stability limits their use in…

Machine Translation is one of the major oldest and the most active research area in Natural Language Processing. Currently, Statistical Machine Translation (SMT) dominates the Machine Translation research. Statistical Machine Translation is…

In the computational prediction of chemical compound properties, molecular descriptors and fingerprints encoded to low dimensional vectors are used. The selection of proper molecular descriptors and fingerprints is both important and…

Long-term chemical durability of glass, crucial for immobilizing nuclear waste, is governed by glass properties such as composition, surface geometry, as well as external factors like thermodynamic conditions and surrounding medium. Despite…

Predicting mechanical properties in metal additive manufacturing (MAM) is essential for ensuring the performance and reliability of printed parts, as well as their suitability for specific applications. However, conducting experiments to…

Machine Learning (ML) techniques are revolutionizing the way to perform efficient materials modeling. Nevertheless, not all the ML approaches allow for the understanding of microscopic mechanisms at play in different phenomena. To address…