Share your thoughts, 1 month free Claude Pro on usSee more
WorkDL logo mark

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

About

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.

Mingze Li, Yu Rong, Songyou Li, Lihong Wang, Jiacheng Cen, Liming Wu, Anyi Li, Zongzhao Li, Qiuliang Liu, Rui Jiao, Tian Bian, Pengju Wang, Hao Sun, Jianfeng Zhang, Ji-Rong Wen, Deli Zhao, Shifeng Jin, Tingyang Xu, Wenbing Huang• 2026

Related benchmarks

TaskDatasetResultRank
Molecular property predictionQM9 (test)--
245
Bandgap PredictionMatbench Bandgap
MAE (eV)0.1514
21
Crystal Structure PredictionMP-20
Match Rate (%)66.4
19
Crystal Structure PredictionMPTS-52
Match Rate (MR)24.95
19
Material Property PredictionMatminer Dielectric Constant 5-split average
MAE0.2936
16
Bandgap PredictionJarvis
MAE (eV)0.09
12
Experimental critical temperature predictionSuperCon3D
MAE (logK)0.703
9
Property ClassificationMatbench Mp_is_metal
AUROC96.28
9
Property RegressionMatbench Perovskites
MAE (eV/unit cell)0.0274
9
Force PredictionDPA-2
Cu3.3
7
Showing 10 of 11 rows

Other info

Follow for update