相关论文: A critical assessment of bonding descriptors for p…

An in-depth insight into the chemistry and nature of the individual chemical bonds is essential for understanding materials. Bonding analysis is thus expected to provide important features for large-scale data analysis and machine learning…

Parameterized tight-binding models fit to first principles calculations can provide an efficient and accurate quantum mechanical method for predicting properties of molecules and solids. However, well-tested parameter sets are generally…

Although chemical bonding is the fundamental mechanistic bridge connecting atomic structure to macroscopic material properties, current data-driven materials science largely treats it as an implicit "black box". Existing machine learning…

A main goal of data-driven materials research is to find optimal low-dimensional descriptors, allowing us to predict a physical property, and to interpret them in a human-understandable way. In this work, we advance methods to identify…

The availability of big data in materials science offers new routes for analyzing materials properties and functions and achieving scientific understanding. Finding structure in these data that is not directly visible by standard tools and…

Given the strong dependence of material structure and properties on the length and strength of constituent bonds and the fact that surface adsorption and chemical reactions are initiated by the formation of bonds between two systems,…

The limited extrapolative power of structure-based machine learning (ML) models is a critical bottleneck in chemical discovery, particularly for industrial R&D, where navigating uncharted chemical space to find next-generation materials or…

Descriptors, which are representations of compounds, play an essential role in machine learning of materials data. Although many representations of elements and structures of compounds are known, these representations are difficult to use…

Machine learning models have recently emerged to predict whether hypothetical solid-state materials can be synthesized. These models aim to circumvent direct first-principles modeling of solid-state phase transformations, instead learning…

The accurate screening of candidate drug ligands against target proteins through computational approaches is of prime interest to drug development efforts. Such virtual screening depends in part on methods to predict the binding affinity…

Machine Learning (ML) has the potential to accelerate discovery of new materials and shed light on useful properties of existing materials. A key difficulty when applying ML in Materials Science is that experimental datasets of material…

Predicting the physico-chemical properties of pure substances and mixtures is a central task in thermodynamics. Established prediction methods range from fully physics-based ab-initio calculations, which are only feasible for very simple…

We present a complete set of chemo-structural descriptors to significantly extend the applicability of machine-learning (ML) in material screening and mapping energy landscape for multicomponent systems. These new descriptors allow…

The concept of chemical bonding can ultimately be seen as a rationalization of the recurring structural patterns observed in molecules and solids. Chemical intuition is nothing but the ability to recognize and predict such patterns, and how…

Machine learning can accelerate materials discovery. Models perform impressively on many benchmarks. However, strong benchmark performance does not imply that a model learned chemistry. I test a concrete alternative hypothesis: that…

Advances in machine learning have led to the development of foundation models for atomistic materials chemistry, enabling quantum-accurate descriptions of interatomic forces across chemically diverse compounds at reduced computational cost.…

Principles that predict reactions or properties of materials define the discipline of chemistry. In this work we derive chemical rules, based on atomic distances and chemical bond character, which predict topological materials in compounds…

Prediction of critical temperature $(T_c)$ of a superconductor remains a significant challenge in condensed matter physics. While the BCS theory explains superconductivity in conventional superconductors, there is no framework to predict…

Predicting accurate protein-ligand binding affinity is important in drug discovery but remains a challenge even with computationally expensive biophysics-based energy scoring methods and state-of-the-art deep learning approaches. Despite…

We present a proof of concept that machine learning techniques can be used to predict the properties of CNOHF energetic molecules from their molecular structures. We focus on a small but diverse dataset consisting of 109 molecular…