相关论文: Structural Constraint Integration in Generative Mo…

Proteins adopt multiple structural conformations to perform their diverse biological functions, and understanding these conformations is crucial for advancing drug discovery. Traditional physics-based simulation methods often struggle with…

Diffusion models have demonstrated significant promise in various generative tasks; however, they often struggle to satisfy challenging constraints. Our approach addresses this limitation by rethinking training-free loss-guided diffusion…

Existing drug discovery pipelines take 5-10 years and cost billions of dollars. Computational approaches aim to sample from regions of the whole molecular and solid-state compounds called chemical space which could be on the order of 1060 .…

Materials property predictions have improved from advances in machine learning algorithms, delivering materials discoveries and novel insights through data-driven models of structure-property relationships. Nearly all available models rely…

Text-to-image diffusion models exhibit remarkable generative capabilities, but lack precise control over object counts and spatial arrangements. This work introduces a two-stage system to address these compositional limitations. The first…

The application of generative models in crystal structure prediction (CSP) has gained significant attention. Conditional generation--particularly the generation of crystal structures with specified stability or other physical properties has…

Solid-state spin defects in wide-bandgap semiconductors are leading candidates for quantum information processing, but systematic identification of suitable host materials remains limited by the cost of first-principles screening across…

Generating novel active molecules for a given protein is an extremely challenging task for generative models that requires an understanding of the complex physical interactions between the molecule and its environment. In this paper, we…

n this work, we propose a latent molecular diffusion model that can make the generated 3D molecules rich in diversity and maintain rich geometric features. The model captures the information of the forces and local constraints between atoms…

Accelerated discovery with machine learning (ML) has begun to provide the advances in efficiency needed to overcome the combinatorial challenge of computational materials design. Nevertheless, ML-accelerated discovery both inherits the…

Generative models such as denoising diffusion models are quickly advancing their ability to approximate highly complex data distributions. They are also increasingly leveraged in scientific machine learning, where samples from the implied…

Drawing inspiration from the achievements of natural language processing, we adopt self-supervised learning and utilize an equivariant graph neural network to develop a unified platform designed for training generative models capable of…

Generative models have received significant attention in recent years for materials science applications, particularly in the area of inverse design for materials discovery. However, these models are usually assessed based on newly…

Despite the proliferation of generative models, achieving fast sampling during inference without compromising sample diversity and quality remains challenging. Existing models such as Denoising Diffusion Probabilistic Models (DDPM) deliver…

In materials science, the challenge of rapid prototyping materials with desired properties often involves extensive experimentation to find suitable microstructures. Additionally, finding microstructures for given properties is typically an…

We introduce the Quartet of Diffusions, a structure-aware point cloud generation framework that explicitly models part composition and symmetry. Unlike prior methods that treat shape generation as a holistic process or only support part…

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)…

Density functional theory (DFT) is a powerful computational method used to obtain physical and chemical properties of materials. In the materials discovery framework, it is often necessary to virtually screen a large and high-dimensional…

Generative artificial intelligence offers a promising avenue for materials discovery, yet its advantages over traditional methods remain unclear. In this work, we introduce and benchmark two baseline approaches - random enumeration of…

While deep generative models~(DGMs) have demonstrated remarkable success in capturing complex data distributions, they consistently fail to learn constraints that encode domain knowledge and thus require constraint integration. Existing…