Qiuliang Liu | Search arXiv

arXiv2026

Generative crystallographic phasing through invariant relationships

Crystal structure determination requires the phases of scattered waves -- yet diffraction measures only their intensities. Direct methods exploit phase invariants but become less reliable as diffraction information diminishes. Learned phase prediction has lowered the resolution barrier, yet remains primarily confined to centrosymmetric crystals with binary phases. We introduce PhiGen, a generative reformulation of traditional direct methods that learns origin-independent phase relationships for binary and continuous phasing. Across 210 space groups, including groups absent from training, it recovered high-quality maps for 99.0% of centrosymmetric structures and invariant-consistent phases for 92.8% of non-centrosymmetric structures. From simulated 3 Å zeolite powder data, the network recovered framework maps for 84.2% of held-out structures, versus 1.0% for Superflip. For experimental ZSM-25 and TNU-9, generated phases seeded high-resolution phase extension. These results suggest a route to structure determination from low-resolution, incomplete, and overlapped diffraction data.

cond-mat.mtrl-sci↗

arXiv2026

Agentic Fusion of Large Atomic and Language Models to Accelerate Superconductor Discovery

Artificial intelligence has accelerated materials discovery through high-throughput prediction and generation, yet the decision problem remains a formidable bottleneck. While current AI systems readily propose millions of candidates, navigating the decision regarding a viable experimental target requires resolving multi-dimensional judgments across atomic-scale numerical computation and high-level semantic reasoning. Here we present ElementsClaw, an agentic framework for materials discovery that orchestrates a suite of Large Atomic Model (LAM) tools finetuned from our proposed 1-billion-parameter model Elements for numerical computation, while leveraging Large Language Models (LLMs) for semantic reasoning. Applied to superconductors, ElementsClaw rediscovers 66 experimentally verified superconductors that are absent from the standard SuperCon3D database. Scaling to 2.4 million equilibrium crystals, ElementsClaw identifies 68,000 high-confidence candidates in just 28 GPU hours (https://developer.damo-academy.com/material), expanding known superconducting space by orders of magnitude compared to datasets curated over decades. Guided by the agent's reasoning, we experimentally synthesize and verify four novel superconductors: the motif-guided Zr$_3$ScRe$_8$ ($T_c$ = 6.5 K), the de novo generated HfZrRe$_4$ ($T_c$ = 5.9 K), the structurally reinterpreted Zr$_4$VRe$_7$ ($T_c$ = 3.5 K), and the database-latent Hf$_{21}$Re$_{25}$ ($T_c$ = 2.5 K). Together, our results establish a knowledge integrated, autonomously orchestrated, and experimentally grounded paradigm for materials discovery.

cs.LG↗