相关论文: A generative material transformer using Wyckoff re…

Concept probes extracted from transformer residual streams are only as reliable as the layer from which they are extracted. The common practice of probing at a fixed late layer or at the peak of a separation score function ignores a…

This paper presents a novel framework for modeling and conditional generation of 3D articulated objects. Troubled by flexibility-quality tradeoffs, existing methods are often limited to using predefined structures or retrieving shapes from…

Non-autoregressive generative transformers recently demonstrated impressive image generation performance, and orders of magnitude faster sampling than their autoregressive counterparts. However, optimal parallel sampling from the true joint…

We perform extensive density functional theory (DFT) calculations to determine the stability and elementary properties of 4249 previously unexplored monolayer crystals. The monolayers comprise the most stable subset (energy within 0.1…

Recently, generative machine-learning models have gained popularity in physics, driven by the goal of improving the efficiency of Markov chain Monte Carlo techniques and of exploring their potential in capturing experimental data…

Spin waves (magnons) in 2D materials have received increasing interest due to their unique states and potential for tunability. However, many interesting features of these systems, including Dirac points and topological states, occur at…

Crystal structure determines properties of materials. With the crystal structure of a chemical substance, many physical and chemical properties can be predicted by first-principles calculations or machine learning models. Since it is…

Generative flows models enjoy the properties of tractable exact likelihood and efficient sampling, which are composed of a sequence of invertible functions. In this paper, we incorporate matrix exponential into generative flows. Matrix…

We present a variational autoencoder framework for learning and generating configurations of structured polymer globules from distance matrices. We used coarse-grained molecular dynamics to sample polyethylene structures, which we used as…

In recent years, graph neural network (GNN) based approaches have emerged as a powerful technique to encode complex topological structure of crystal materials in an enriched representation space. These models are often supervised in nature…

We present a probabilistic 3D generative model, named Generative Cellular Automata, which is able to produce diverse and high quality shapes. We formulate the shape generation process as sampling from the transition kernel of a Markov…

For the first time, the crystal structure of the Kob-Andersen mixture has been probed by genetic algorithms calculations. The stable structures of the system with different molar fractions of the components have been identified and their…

In computational molecular and materials science, determining equilibrium structures is the crucial first step for accurate subsequent property calculations. However, the recent discovery of millions of new crystals and complex twisted…

Generative models have become a powerful tool for synthesizing training data in computer vision tasks. Current approaches solely focus on aligning generated images with the target dataset distribution. As a result, they capture only the…

Radiology report generation is crucial in medical imaging,but the manual annotation process by physicians is time-consuming and labor-intensive, necessitating the develop-ment of automatic report generation methods. Existingresearch…

Generative models have become significant assets in the exploration and identification of new materials, enabling the rapid proposal of candidate crystal structures that satisfy target properties. Despite the increasing adoption of diverse…

The reconstruction of 3D microstructures from 2D slices is considered to hold significant value in predicting the spatial structure and physical properties of materials.The dimensional extension from 2D to 3D is viewed as a highly…

Developing accurate, transferable and computationally inexpensive machine learning models can rapidly accelerate the discovery and development of new materials. Some of the major challenges involved in developing such models are, (i)…

Generative adversarial networks (GANs) are popular for generative tasks; however, they often require careful architecture selection, extensive empirical tuning, and are prone to mode collapse. To overcome these challenges, we propose a…

Transformers trained on huge text corpora exhibit a remarkable set of capabilities, e.g., performing basic arithmetic. Given the inherent compositional nature of language, one can expect the model to learn to compose these capabilities,…