相关论文: Inversion of the chemical environment representati…

Materials discovery is decisive for tackling urgent challenges related to energy, the environment, health care and many others. In chemistry, conventional methodologies for innovation usually rely on expensive and incremental strategies to…

The representation of atomic configurations for machine learning models has led to the development of numerous descriptors, often to describe the local environment of atoms. However, many of these representations are incomplete and/or…

Generative models hold the promise of significantly expediting the materials design process when compared to traditional human-guided or rule-based methodologies. However, effectively generating high-quality periodic structures of materials…

Computing atomic-scale properties of chemically disordered materials requires an efficient exploration of their vast configuration space. Traditional approaches such as Monte Carlo or Special Quasirandom Structures either entail sampling an…

In this work we apply methods for describing 3D images to the problem of encoding atomic environments in a way that is invariant to rotations, translations, and permutations of the atoms and, crucially, can be decoded back into the original…

The aim of the inverse chemical design is to develop new molecules with given optimized molecular properties or objectives. Recently, generative deep learning (DL) networks are considered as the state-of-the-art in inverse chemical design…

Understanding how nano- or micro-scale structures and material properties can be optimally configured to attain specific functionalities remains a fundamental challenge. Photonic metasurfaces, for instance, can be spectrally tuned through…

In machine learning and molecular design, there exist two approaches: discriminative and generative. In the discriminative approach dubbed forward design, the goal is to map a set of features/molecules to their respective electronics…

Many-body descriptors are widely used to represent atomic environments in the construction of machine learned interatomic potentials and more broadly for fitting, classification and embedding tasks on atomic structures. It was generally…

Machine learning is revolutionizing chemistry. Beyond the value of predictive models accelerating virtual screening, generative AI aims at enabling inverse design, reversing the compound-to-property prediction paradigm into…

With the recent advances in machine learning for quantum chemistry, it is now possible to predict the chemical properties of compounds and to generate novel molecules. Existing generative models mostly use a string- or graph-based…

The research of metamaterials has achieved enormous success in the manipulation of light in an artificially prescribed manner using delicately designed sub-wavelength structures, so-called meta-atoms. Even though modern numerical methods…

Recent advances in deep learning have enabled the generation of realistic data by training generative models on large datasets of text, images, and audio. While these models have demonstrated exceptional performance in generating novel and…

Generative machine learning models can use data generated by scientific modeling to create large quantities of novel material structures. Here, we assess how one state-of-the-art generative model, the physics-guided crystal generation model…

The rational design of molecules with desired properties is a long-standing challenge in chemistry. Generative neural networks have emerged as a powerful approach to sample novel molecules from a learned distribution. Here, we propose a…

Microstructure reconstruction is an important cornerstone to the inverse materials design concept. In this work, a general algorithm is developed to reconstruct a three-dimensional microstructure from given descriptors. Based on…

Deep learning has emerged as a key tool for designing nanophotonic structures that manipulate light at sub-wavelength scales. We investigate how to inversely design plasmonic nanostructures using conditional generative adversarial networks.…

Inverse design of inorganic crystals, in which structures are generated to satisfy a target property while preserving diversity and physical plausibility, remains more demanding than ab initio generation, as property conditioning can…

Finite element simulations are run by package design engineers to model design structures. The process is irreversible meaning every minute structural adjustment requires a fresh input parameter run. In this paper, the problem of modeling…

Although machine learning has been successfully used to propose novel molecules that satisfy desired properties, it is still challenging to explore a large chemical space efficiently. In this paper, we present a conditional molecular design…