相关论文: Invariant Tokenization of Crystalline Materials fo…

Sequence to sequence (SEQ2SEQ) models often lack diversity in their generated translations. This can be attributed to the limitation of SEQ2SEQ models in capturing lexical and syntactic variations in a parallel corpus resulting from…

In language processing, training data with extremely large variance may lead to difficulty in the language model's convergence. It is difficult for the network parameters to adapt sentences with largely varied semantics or grammatical…

Recently, the remarkable capabilities of large language models (LLMs) have been illustrated across a variety of research domains such as natural language processing, computer vision, and molecular modeling. We extend this paradigm by…

Crystal structures are defined by the periodic arrangement of atoms in 3D space, inherently making them equivariant to SO(3) group. A fundamental requirement for crystal property prediction is that the model's output should remain invariant…

The recently proposed Sequence-to-Sequence (seq2seq) framework advocates replacing complex data processing pipelines, such as an entire automatic speech recognition system, with a single neural network trained in an end-to-end fashion. In…

We propose fine-tuning large language models for generation of stable materials. While unorthodox, fine-tuning large language models on text-encoded atomistic data is simple to implement yet reliable, with around 90% of sampled structures…

Generative modeling has emerged as a promising approach for crystal structure discovery. However, existing LLM-based generative models struggle with low-level atomic precision, while diffusion-based methods fall short in integrating…

Single-cell RNA sequencing has transformed biology by enabling the measurement of gene expression at cellular resolution, providing information for cell types, states, and disease contexts. Recently, single-cell foundation models have…

We present a materials generation framework that couples a symmetry-conditioned variational autoencoder (CVAE) with a differentiable SO(3) power spectrum objective to steer candidates toward a specified local environment under the…

Generative models for materials have achieved strong performance on periodic bulk crystals, yet their ability to generalize across scale transitions to finite nanostructures remains largely untested. We introduce Crystal-to-Nanoparticle…

Feature transformation enhances data representation by deriving new features from the original data. Generative AI offers potential for this task, but faces challenges in stable generation (consistent outputs) and valid generation…

The discovery of inorganic crystal structures with targeted properties is a significant challenge in materials science. Generative models, especially state-of-the-art diffusion models, offer the promise of modeling complex data…

A wide range of synthesized crystalline inorganic materials exhibit compositional disorder, where multiple atomic species partially occupy the same crystallographic site. As a result, the physical and chemical properties of such materials…

As in many other fields, the rapid rise of generative artificial intelligence is reshaping materials discovery by offering new ways to propose crystal structures and, in some cases, even predict desired properties. This review provides a…

This work explores expanding the capabilities of large language models (LLMs) pretrained on text to generate 3D meshes within a unified model. This offers key advantages of (1) leveraging spatial knowledge already embedded in LLMs, derived…

Efficiently generating energetically stable crystal structures has long been a challenge in material design, primarily due to the immense arrangement of atoms in a crystal lattice. To facilitate the discovery of stable material, we present…

The revolution in materials in the past century was built on a knowledge of the atomic arrangements and the structure-property relationship. The sine qua non for obtaining quantitative structural information is single crystal…

The discovery of new materials is essential for enabling technological advancements. Computational approaches for predicting novel materials must effectively learn the manifold of stable crystal structures within an infinite design space.…

In this work, sequence-to-sequence (seq2seq) models, originally developed for language translation, are used to predict the temporal evolution of complex, multi-physics computer simulations. The predictive performance of seq2seq models is…

Unconditional crystal structure generation with diffusion models faces challenges in identifying symmetric crystals as the unit cell size increases. We present the Crystal Host-Guided Generation (CHGGen) framework to address this challenge…