相关论文: Generating Symmetric Materials using Latent Flow M…

We consider the problem of generating periodic materials with deep models. While symmetry-aware molecule generation has been studied extensively, periodic materials possess different symmetries, which have not been completely captured by…

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…

Diffusion models are the standard toolkit for generative modelling of 3D atomic systems. However, for different types of atomic systems -- such as molecules and materials -- the generative processes are usually highly specific to the target…

Crystalline materials often exhibit a high level of symmetry. However, most generative models do not account for symmetry, but rather model each atom without any constraints on its position or element. We propose a generative model, Wyckoff…

Discovering new solid-state materials requires rapidly exploring the vast space of crystal structures and locating stable regions. Generating stable materials with desired properties and compositions is extremely difficult as we search for…

Accelerated materials discovery is an urgent demand to drive advancements in fields such as energy conversion, storage, and catalysis. Property-directed generative design has emerged as a transformative approach for rapidly discovering new…

Crystal symmetry plays a fundamental role in determining its physical, chemical, and electronic properties such as electrical and thermal conductivity, optical and polarization behavior, and mechanical strength. Almost all known crystalline…

Generative design marks a significant data-driven advancement in the exploration of novel inorganic materials, which entails learning the symmetry equivalent to the crystal structure prediction (CSP) task and subsequent learning of their…

Generative model for 2D materials has shown significant promise in accelerating the material discovery process. The stability and performance of these materials are strongly influenced by their underlying symmetry. However, existing…

Accurate emulation of multi-scale physical systems governed by PDEs demands models that remain stable over long autoregressive rollouts while preserving fine-scale structures. Deterministic emulators produce overly-smoothed predictions,…

We propose SymDiff, a method for constructing equivariant diffusion models using the framework of stochastic symmetrisation. SymDiff resembles a learned data augmentation that is deployed at sampling time, and is lightweight,…

We introduce CrystalFormer, a transformer-based autoregressive model specifically designed for space group-controlled generation of crystalline materials. By explicitly incorporating space group symmetry, CrystalFormer greatly reduces the…

We present a generative modeling framework for atomistic systems that combines score-based diffusion for atomic positions with a novel continuous-time discrete diffusion process for atomic types. This approach enables flexible and…

Generating novel crystalline materials has the potential to lead to advancements in fields such as electronics, energy storage, and catalysis. The defining characteristic of crystals is their symmetry, which plays a central role in…

We introduce SynFormer, a generative modeling framework designed to efficiently explore and navigate synthesizable chemical space. Unlike traditional molecular generation approaches, we generate synthetic pathways for molecules to ensure…

Many recent flow-matching and diffusion-style generative models rely on auxiliary stochastic dynamics during training: a richer process is simulated to define conditional targets, but the auxiliary state is either intractable to sample at…

The design of materials with tailored properties is crucial for technological progress. However, most deep generative models focus exclusively on perfectly ordered crystals, neglecting the important class of disordered materials. To address…

Crystal structure prediction (CSP), which aims to predict the three-dimensional atomic arrangement of a crystal from its composition, is central to materials discovery and mechanistic understanding. However, given the composition in a unit…

We suggest a new multi-modal algorithm for joint inference of paired structurally aligned samples with Rectified Flow models. While some existing methods propose a codependent generation process, they do not view the problem of joint…

Diffusion-based generative models have reformed generative AI, and also enabled new capabilities in the science domain, e.g., fast generation of 3D structures of molecules. In such tasks, there is often a symmetry in the system, identifying…