相关论文: Generative structure search for efficient and dive…

Crystal structure prediction has traditionally relied on prototype-based seeding, approaches that often bias sampling toward known low-energy basins and overlook metastable polymorphs with unconventional symmetries. Here, we introduce…

Generative models trained at scale can now produce text, video, and more recently, scientific data such as crystal structures. In applications of generative approaches to materials science, and in particular to crystal structures, the…

Latent structure methods, specifically linear continuous latent structure methods, are a type of fundamental statistical learning strategy. They are widely used for dimension reduction, regression and prediction, in the fields of…

Fast and accurate prediction of optimal crystal structure, topology, and microstructures is important for accelerating the design and discovery of new materials. A challenge lies in the exorbitantly large structural and compositional space…

A valuable step in the modeling of multiscale dynamical systems in fields such as computational chemistry, biology, materials science and more, is the representative sampling of the phase space over long timescales of interest; this task is…

A generative modeling framework is proposed that combines diffusion models and manifold learning to efficiently sample data densities on manifolds. The approach utilizes Diffusion Maps to uncover possible low-dimensional underlying (latent)…

Autonomous materials discovery with desired properties is one of the ultimate goals for materials science, and the current studies have been focusing mostly on high-throughput screening based on density functional theory calculations and…

Effective search methods are crucial for improving the performance of deep generative models at test time. In this paper, we introduce a novel test-time search method, Neural Genetic Search (NGS), which incorporates the evolutionary…

Discovering materials with new structural chemistry is key to achieving transformative functionality. Generative artificial intelligence offers a scalable route to propose candidate crystal structures. We introduce a reliable low-cost proxy…

Identifying low-dimensional sufficient structures in nonlinear sufficient dimension reduction (SDR) has long been a fundamental yet challenging problem. Most existing methods lack theoretical guarantees of exhaustiveness in identifying…

The de novo design of molecular structures using deep learning generative models introduces an encouraging solution to drug discovery in the face of the continuously increased cost of new drug development. From the generation of original…

We present Generative Semantic Segmentation (GSS), a generative learning approach for semantic segmentation. Uniquely, we cast semantic segmentation as an image-conditioned mask generation problem. This is achieved by replacing the…

Machine learning in drug discovery has been focused on virtual screening of molecular libraries using discriminative models. Generative models are an entirely different approach that learn to represent and optimize molecules in a continuous…

Generative models for Information Retrieval, where ranking of documents is viewed as the task of generating a query from a document's language model, were very successful in various IR tasks in the past. However, with the advent of modern…

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…

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…

Modern clustering approaches often trade interpretability for performance, particularly in deep learning-based methods. We present Generative Kernel Spectral Clustering (GenKSC), a novel model combining kernel spectral clustering with…

We propose a deep generative Markov State Model (DeepGenMSM) learning framework for inference of metastable dynamical systems and prediction of trajectories. After unsupervised training on time series data, the model contains (i) a…

Learning to sample from complex unnormalized distributions is a fundamental challenge in computational physics and machine learning. While score-based and variational methods have achieved success in continuous domains, extending them to…

Generative models have emerged as powerful tools for planning, with compositional approaches offering particular promise for modeling long-horizon task distributions by composing together local, modular generative models. This compositional…