Pengru Huang

Nian Liu, Nikita Kazeev, Stephen Gregory Dale et al.

De novo crystal generation seeks to discover materials that are not merely realistic, but also stable and novel. However, most existing generative models are trained to maximize the likelihood of observed crystals, which encourages samples to stay close to known materials yet not necessarily align with the criteria that matter in discovery. Through an empirical investigation, we show that current crystal generative models are caught in a pronounced stability--novelty trade-off: moving toward the observed distribution preserves stability but limits novelty, whereas moving away from it quickly destroys stability. This suggests that the useful region for discovering crystals that are both stable and novel is extremely narrow. To escape the trade-off, we introduce Crys-JEPA, a joint embedding predictive architecture for crystals that learns an energy-aware latent space preserving formation-energy differences. In this space, stability assessment can be reformulated as an embedding-based comparison against accessible training crystals, reducing the reliance on expensive energy evaluation and task-specific external references. Building on Crys-JEPA, we further develop a screening-and-refinement pipeline that identifies promising generated crystals and reintroduces them to refine the generative model. On MP-20 and Alex-MP-20 datasets, we achieve improvements over baselines up to 81.4% and 82.6% on V.S.U.N metric, respectively.

Nian Liu, Yuwei Zeng, Ryoji Kubo et al.

De novo crystal generation, a central task in materials discovery, aims to generate crystals that are simultaneously valid, stable, unique, and novel. Existing methods mainly rely on black-box stochastic sampling, providing limited control over how generated structures move beyond the observed distribution. In this paper, we introduce a concept-based compositional framework for crystal generation. We train a vector-quantized variational autoencoder to automatically discover a shared set of reusable crystal concepts, which serve as building blocks for guided generation. These learned concepts naturally exhibit interpretability from both local atomic environments and global symmetry patterns, and generalize to crystals from different distributions. By recombining such concepts, our framework enables controllable exploration of novel crystals beyond the training distribution, rather than relying solely on unconstrained random sampling. To further improve composition efficiency, we introduce a composition generator and iteratively refine it using high-quality samples generated by the model itself. The resulting concept compositions are then used to condition downstream crystal generation. Numerical experiments on MP-20 and Alex-MP-20 show that compositing concepts separately increase base model up to 53.2% and 51.7% on V.S.U.N metric, with particular gains in novelty.

Mengyi Chen, Pengru Huang, Kostya S. Novoselov et al.

Macroscopic dynamical descriptions of complex physical systems are crucial for understanding and controlling material behavior. With the growing availability of data and compute, machine learning has become a promising alternative to first-principles methods to build accurate macroscopic models from microscopic trajectory simulations. However, for spatially extended systems, direct simulations of sufficiently large microscopic systems that inform macroscopic behavior is prohibitive. In this work, we propose a framework that learns the macroscopic dynamics of large stochastic microscopic systems using only small-system simulations. Our framework employs a partial evolution scheme to generate training data pairs by evolving large-system snapshots within local patches. We subsequently identify the closure variables associated with the macroscopic observables and learn the macroscopic dynamics using a custom loss. Furthermore, we introduce a hierarchical upsampling scheme that enables efficient generation of large-system snapshots from small-system trajectory distributions. We empirically demonstrate the accuracy and robustness of our framework through a variety of stochastic spatially extended systems, including those described by stochastic partial differential equations, idealised lattice spin systems, and a more realistic NbMoTa alloy system.