Yao Wang

Ryotaro Okabe, Mouyang Cheng, Abhijatmedhi Chotrattanapituk et al.

Billions of organic molecules are known, but only a tiny fraction of the functional inorganic materials have been discovered, a particularly relevant problem to the community searching for new quantum materials. Recent advancements in machine-learning-based generative models, particularly diffusion models, show great promise for generating new, stable materials. However, integrating geometric patterns into materials generation remains a challenge. Here, we introduce Structural Constraint Integration in the GENerative model (SCIGEN). Our approach can modify any trained generative diffusion model by strategic masking of the denoised structure with a diffused constrained structure prior to each diffusion step to steer the generation toward constrained outputs. Furthermore, we mathematically prove that SCIGEN effectively performs conditional sampling from the original distribution, which is crucial for generating stable constrained materials. We generate eight million compounds using Archimedean lattices as prototype constraints, with over 10% surviving a multi-staged stability pre-screening. High-throughput density functional theory (DFT) on 26,000 survived compounds shows that over 50% passed structural optimization at the DFT level. Since the properties of quantum materials are closely related to geometric patterns, our results indicate that SCIGEN provides a general framework for generating quantum materials candidates.

Yilin Song, Jonathan Viventi, Yao Wang

Epileptic seizures are caused by abnormal, overly syn- chronized, electrical activity in the brain. The abnor- mal electrical activity manifests as waves, propagating across the brain. Accurate prediction of the propagation velocity and direction of these waves could enable real- time responsive brain stimulation to suppress or prevent the seizures entirely. However, this problem is very chal- lenging because the algorithm must be able to predict the neural signals in a sufficiently long time horizon to allow enough time for medical intervention. We consider how to accomplish long term prediction using a LSTM network. To alleviate the vanishing gradient problem, we propose two encoder-decoder-predictor structures, both using multi-resolution representation. The novel LSTM structure with multi-resolution layers could significantly outperform the single-resolution benchmark with similar number of parameters. To overcome the blurring effect associated with video prediction in the pixel domain using standard mean square error (MSE) loss, we use energy- based adversarial training to improve the long-term pre- diction. We demonstrate and analyze how a discriminative model with an encoder-decoder structure using 3D CNN model improves long term prediction.