相关论文: Generative Design of inorganic compounds using dee…

The advent of two-dimensional metamaterials in recent years has ushered in a revolutionary means to manipulate the behavior of light on the nanoscale. The effective parameters of these architected materials render unprecedented control over…

Equivariant diffusion models have emerged as the prevailing approach for generating novel crystal materials due to their ability to leverage the physical symmetries of periodic material structures. However, current models do not effectively…

Generative AI models, such as score-based diffusion models, have recently advanced the field of computational materials science by enabling the generation of new materials with desired properties. In addition, these models could also be…

Generative AI has the potential to revolutionize drug discovery. Yet, despite recent advances in deep learning, existing models cannot generate molecules that satisfy all desired physicochemical properties. Herein, we describe IDOLpro, a…

Designing new chemical compounds with desired pharmaceutical properties is a challenging task and takes years of development and testing. Still, a majority of new drugs fail to prove efficient. Recent success of deep generative modeling…

Molecular structure generation is a fundamental problem that involves determining the 3D positions of molecules' constituents. It has crucial biological applications, such as molecular docking, protein folding, and molecular design. Recent…

We demonstrate a data mining approach to discover and develop new organic nonlinear optical crystals that produce intense pulses of terahertz radiation. We mine the Cambridge Structural Database for non-centrosymmetric materials and use…

As deep generative models proliferate across the AI landscape, industrial practitioners still face critical yet unanswered questions about which deep generative models best suit complex manufacturing design tasks. This work addresses this…

A major challenge in materials science is the determination of the structure of nanometer sized objects. Here we present a novel approach that uses a generative machine learning model based on diffusion processes that is trained on 45,229…

Crystal structure generation is a foundational challenge in materials discovery, particularly in designing functional inorganic crystalline materials with desired properties. Most existing diffusion-based generative models for crystals rely…

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…

Large text-guided diffusion models, such as DALLE-2, are able to generate stunning photorealistic images given natural language descriptions. While such models are highly flexible, they struggle to understand the composition of certain…

Designing metal-organic frameworks (MOFs) with novel chemistries is a longstanding challenge due to their large combinatorial space and complex 3D arrangements of the building blocks. While recent deep generative models have enabled…

Deep generative models have emerged as an exciting avenue for inverse molecular design, with progress coming from the interplay between training algorithms and molecular representations. One of the key challenges in their applicability to…

Fluid ferroelectrics, a recently discovered class of liquid crystals that exhibit switchable, long-range polar order, offer opportunities in ultrafast electro-optic technologies, responsive soft matter, and next-generation energy materials.…

Conventional meta-atom designs rely heavily on researchers' prior knowledge and trial-and-error searches using full-wave simulations, resulting in time-consuming and inefficient processes. Inverse design methods based on optimization…

The experimental search for new thermoelectric materials remains largely confined to a limited set of successful chemical and structural families, such as chalcogenides, skutterudites, and Zintl phases. In principle, computational tools…

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…

Self-supervised neural language models have recently found wide applications in generative design of organic molecules and protein sequences as well as representation learning for downstream structure classification and functional…

Identifying low-energy adsorption geometries on catalytic surfaces is a practical bottleneck for computational heterogeneous catalysis: the difficulty lies not only in the cost of density functional theory (DFT) but in proposing initial…