The paper introduces V-PaSS, a physics‑aware semantic system that predicts perovskite solar cell performance by interpolating crystal graphs of 23 pure $ABX_3$ compounds using Vegard’s law and learned bandgap bowing. It couples device stack information—including layer sequence, polarity, and interfacial band offsets—with a scientific language model to encode chemical descriptions. In an institution‑grouped evaluation, V‑PaSS outperforms fourteen baseline models, achieving the lowest mean absolute error (2.861%) and demonstrating significant gains on unseen absorber alloys, new laboratory samples, and devices with unobserved transport layers.
By Qiwei Han, Chi Zhou
VerifiedLab is a multi‑agent framework that transforms research records into active systems for laboratory experiments. It employs a team of AI scientists—principal investigator, librarian, specialists, gate, and critic—to reason over records field by field, verify claims against measured reliability, and decide whether to release or withhold information. Experiments on perovskite solar cells show that VerifiedLab can recover known physical trends, anticipate future device reports, and provide a trust metric for inherited literature.
By Yu Yao, Jiayi Dong, Yang Yang, Shuiwang Ji, Ju Li
PeroMAS is a multi-agent system designed for discovering perovskite materials, integrating tools encapsulated as Model Context Protocols to handle the full workflow from literature retrieval to synthesis. It enables design under multi-objective constraints and outperforms single LLM or traditional search methods in discovery efficiency. The system’s effectiveness was validated by real synthesis experiments guided by expert evaluation.
By Yishu Wang, Wei Liu, Yifan Li, Shengxiang Xu, Xujie Yuan, Ran Li, Yuyu Luo, Jia Zhu, Shimin Di, Min-Ling Zhang, Guixiang Li
SolarBench is an open global benchmark for image-based solar nowcasting that consolidates over six million sky and satellite images from 11 sites across a decade, paired with irradiance, PV output, and atmospheric data. The benchmark includes a toolbox for reproducible data access, processing, model development, and evaluation. Using SolarBench, the authors benchmark representative models, uncover a gap between average forecasting accuracy and the capture of rapid solar fluctuations, quantify predictability across cloud regimes, and demonstrate data‑efficient adaptation to new PV systems.
By Yuhao Nie, Stephen Campbell, Quentin Paletta, Liwenbo Zhang, Tao Jing, Samer Chaaraoui, Jonathan Giezendanner, Andea Scott, Tao Sun, Cong Feng, Max Aragon, Jacques Camier, Adam Jensen, Florian Kotthoff, Yuexing Yang, Yang Ming, Mengying Li, Stefanie Meilinger, Yupeng Wu, Adam Brandt, Sherrie Wang
arXiv:2606. 19624v1 Announce Type: new Abstract: Reliable benchmarking is critical for developing machine learning models for tandem mass spectrometry (MS/MS) based molecule discovery.
By Hongxuan Liu, Roman Bushuiev, Ivy Lightheart, Mrunali Manjrekar, Anton Bushuiev, Magdalena Lederbauer, Filip Jozefov, Yinkai Wang, Soha Hassoun, Josef Sivic, James Taylor, Runzhong Wang, David Healey, Tom\'a\v{s} Pluskal, Connor W. Coley
The paper introduces a benchmark to evaluate compositional generalisation in machine learning interatomic potentials. It comprises four tasks that test models on unseen molecules, designed so that learning underlying chemical principles should enable generalisation. Experiments show that current state‑of‑the‑art models struggle, with out‑of‑distribution errors often an order of magnitude higher than in‑distribution errors, even for foundation models pre‑trained on millions of molecules.
By Amir Masoud Nourollah, Irtaza Khalid, Stefano Leoni, Steven Schockaert
PAPERBENCHX is a new benchmark that tests whether AI can reproduce scientific experiments across 12 disciplines, including electromagnetics, photonics, chemistry, materials science, biology, and robotics. It consists of 93 expert-constructed tasks, each providing a source paper, a public specification, and a domain-native scientific environment. The benchmark evaluates AI agents by having them reconstruct, execute, and diagnose key experiments, then replay submissions from scratch to score regenerated evidence against expert-validated criteria, revealing that current AI configurations fully reproduce only 14% of tasks.
By Ruoyu Wu, Zengji Tu, Aolong Sun, Tianyi Ma, Junren Li, Xinbo Xu, Li Fu, Ziyan Zhang, Pinrui Huang, Xiaochen Wang, Chengda Wu, Yutao Zhou, Jianjun Wu, Lin Chang, Baobao Chang, Liang Chen, Kuan Li
The article examines how scientific literature, often used as a data source for AI in materials science, can contain hidden inaccuracies such as text-figure mismatches, ambiguous axis labels, unit inconsistencies, and missing measurement context. By tracing solid electrolyte conductivity values from original papers to curated datasets, the authors uncover recurrent errors that are numerically plausible yet hard to detect, leading to significant label noise in AI models. A cross-database example demonstrates that ambiguous reporting can cause a 100‑fold error in conductivity values, underscoring the need for traceable reporting, rigorous curation, and validation practices in AI-driven discovery.
By Qian Wang, Ying Li, Ryuhei Sato, Hidemi Kato, Shin-ichi Orimo, Hao Li, Eric Jianfeng Cheng
arXiv:2605.02003v3 Announce Type: replace
Abstract: Machine Learning (ML) has transformed many scientific fields, yet key applications still lack standardized benchmarks. Raman spectroscopy, a widely...
By Mario Koddenbrock, Christoph Lange, Robin Legner, Martin J\"ager, Martin K\"ogler, Mariano N. Cruz Bournazou, Peter Neubauer, Felix Biessmann, Erik Rodner
arXiv:2606. 07712v1 Announce Type: cross Abstract: Progress in AI-driven crystal materials science has so far been carried by narrow architectures purpose-built for individual tasks -- graph neural networks for property prediction, diffusion and flow-matching models for crystal generation -- each excelling within its niche yet unable to act as a shared backbone across the full spectrum of materials problems.
By Zhan'ao Yao, Boxuan Zhang, Jingyuan Shu, Xiaoyu Wu, Rongyan Wang, Linjing Li, Dajun Zeng, Yudong Yao, Tingwei Chen, Youwei Wang, Xiaolin Zhao, Jiahui Shi, Jianjun Liu
The study shows that electronic structure datasets used for machine learning contain significant redundancy due to low intrinsic dimensionality. Random pruning and a coverage-based strategy can reduce dataset size by up to two orders of magnitude while preserving chemical accuracy and generalizability, cutting training time by a factor of three or more. The essential information lies on a low‑dimensional, non‑linear manifold, suggesting that large datasets may be largely overlapping and that minimal, representative datasets could suffice for accurate predictions.
By Sazzad Hossain, Ponkrshnan Thiagarajan, Shashank Pathrudkar, Stephanie Taylor, Abhijeet S. Gangan, Amartya S. Banerjee, Susanta Ghosh
arXiv:2603. 13191v2 Announce Type: replace-cross Abstract: While large language models (LLMs) have transformed AI agents into proficient executors of computational materials science, performing a hundred simulations does not make a researcher.
By Haonan Huang