WyckoffDiff - A Generative Diffusion Model for Crystal Symmetry

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 Diffusion (WyckoffDiff), which generates symmetry-based descriptions of crystals. This is enabled by considering a crystal structure representation that encodes all symmetry, and we design a novel neural network architecture which enables using this representation inside a discrete generative model framework. In addition to respecting symmetry by construction, the discrete nature of our model enables fast generation. We additionally present a new metric, Fr\'echet Wrenformer Distance, which captures the symmetry aspects of the materials generated, and we benchmark WyckoffDiff against recently proposed generative models for crystal generation.

Engineering software 2.0 by interpolating neural networks: unifying training, solving, and calibration

The evolution of artificial intelligence (AI) and neural network theories has revolutionized the way software is programmed, shifting from a hard-coded series of codes to a vast neural network. However, this transition in engineering software has faced challenges such as data scarcity, multi-modality of data, low model accuracy, and slow inference. Here, we propose a new network based on interpolation theories and tensor decomposition, the interpolating neural network (INN). Instead of interpolating training data, a common notion in computer science, INN interpolates interpolation points in the physical space whose coordinates and values are trainable. It can also extrapolate if the interpolation points reside outside of the range of training data and the interpolation functions have a larger support domain. INN features orders of magnitude fewer trainable parameters, faster training, a smaller memory footprint, and higher model accuracy compared to feed-forward neural networks (FFNN) or physics-informed neural networks (PINN). INN is poised to usher in Engineering Software 2.0, a unified neural network that spans various domains of space, time, parameters, and initial/boundary conditions. This has previously been computationally prohibitive due to the exponentially growing number of trainable parameters, easily exceeding the parameter size of ChatGPT, which is over 1 trillion. INN addresses this challenge by leveraging tensor decomposition and tensor product, with adaptable network architecture.