Ben Fei

Diagnosing and narrowing the simulation-to-real gap in powder X-ray diffraction with a wet-dry agentic loop

Powder X-ray diffraction (PXRD) is the routine probe of crystalline matter, yet its analysis is the rate-limiting step as laboratories automate acquisition. Deep-learning analyzers excel on simulated patterns and degrade on measured ones. This simulation-to-real gap is structural, not additive: synthetic denoising gives no measurable lift on real spectra, whereas correcting a small peak-position drift more than doubles median retrieval correlation. Real-spectrum fine-tuning, peak-aligned reranking, and recalibration narrow what remains and restore the coverage synthetic anchors lose. Xtalyst integrates these in an agent-orchestrated system spanning phase identification, refinement, and calibrated property prediction. On a frozen held-out partition (n=534) each module measured on both splits reproduces its development finding -- including the synthetic-anchor under-coverage, whose magnitude differs between the two pools -- while held-out refinement converges and preserves symmetry without reaching profile-quality fits, and on a diffractometer its wet-dry recommend-rescan-reanalyze loop flips a blinded silicon standard to a gated PASS and changes which minor phase is resolved on a multi-metal alloy.

FengYuan: An End-to-End Global Weather Forecasting Model Driven by Multi-Source Observational Data

LoRA-EnVar: Parameter-Efficient Hybrid Ensemble Variational Assimilation for Weather Forecasting

Accurate estimation of background error (i.e., forecast error) distribution is critical for effective data assimilation (DA) in numerical weather prediction (NWP). In state-of-the-art operational DA systems, it is common to account for the temporal evolution of background errors by employing hybrid methods, which blend a static climatological covariance with a flow-dependent ensemble-derived component. While effective to some extent, these methods typically assume Gaussian-distributed errors and rely heavily on hand-crafted covariance structures and domain expertise, limiting their ability to capture the complex, non-Gaussian nature of atmospheric dynamics. In this work, we propose LoRA-EnVar, a novel hybrid ensemble variational DA algorithm that integrates low-rank adaptation (LoRA) into a deep generative modeling framework. We first learn a climatological background error distribution using a variational autoencoder (VAE) trained on historical data. To incorporate flow-dependent uncertainty, we introduce LoRA modules that efficiently adapt the learned distribution in response to flow-dependent ensemble perturbations. Our approach supports online finetuning, enabling dynamic updates of the background error distribution without catastrophic forgetting. We validate LoRA-EnVar in high-resolution assimilation settings using the FengWu forecast model and simulated observations from ERA5 reanalysis. Experimental results show that LoRA-EnVar significantly improves assimilation accuracy over models assuming static background error distribution and achieves comparable or better performance than full finetuning while reducing the number of trainable parameters by three orders of magnitude. This demonstrates the potential of parameter-efficient adaptation for scalable, non-Gaussian DA in operational meteorology

Accurate, Interdisciplinary and Transparent Structure-property Understanding with Deep Native Structural Reasoning

SciReasoner is introduced, a multimodal scientific foundation model for native structural reasoning across proteins, small molecules and inorganic crystals that connects accurate prediction with interpretable scientific inference.