arXiv Machine Learning

AI-Guided Design and Optimization of Graphite-Based Anodes via Iterative Experimental Feedback

arXiv:2606. 00187v1 Announce Type: new Abstract: This study presents an iterative AI-guided workflow that accelerates graphite-based anode development by improving both formulation feasibility and process robustness.

arXiv AI
1d ago

Data-knowledge dual-driven intelligent framework for full-chain, experiment-efficient synthesis of 2D dendrites

arXiv:2603. 16959v2 Announce Type: replace-cross Abstract: Exemplified by the chemical vapor deposition growth of two-dimensional dendrites, which has potential applications in catalysis and presents a parameter-intensive, data-scarce and reaction process-complex model problem, we devise a machine intelligence-empowered framework for the full chain support of material synthesis, encompassing rapid process optimization, accurate customized synthesis, and comprehensive mechanism deciphering.

By Wenqiang Huang, Xuhang Gu, Susu Fang, Shen'ao Xue, Huanhuan Xing, Junjie Jiang, Junying Zhang, Shen Zhou, Zheng Luo, Jin Zhang, Fangping Ouyang, Shanshan Wang
Hugging Face Trending Papers
Jul 20

Chemical filters for ultra-high-throughput materials screening and generation

Generative artificial intelligence is rapidly transforming materials design by enabling de novo exploration of immense chemical spaces. Yet a large proportion of AI-generated compositions remain implausible, violating established chemical principles, which limits the reliability and interpretability of generative materials design.

arXiv Machine Learning
Jun 2

Towards Automated Discovery: A Review of Generative Models, Multimodal Learning and Closed-Loop Workflows in Inverse Materials Design

arXiv:2606. 02507v1 Announce Type: cross Abstract: Inverse materials design is shifting materials discovery from forward prediction to targeted proposal of candidates that satisfy objectives under physical constraints.

By Anand Babu, Rog\'erio Almeida Gouv\^ea, Gian-Marco Rignanese
arXiv Machine Learning
Jun 10

Spatiotemporal Graph Transformer for 3D Neighborhood Interaction and Quality Prediction in Metal Additive Manufacturing

arXiv:2606. 10227v1 Announce Type: new Abstract: Metal additive manufacturing enables the fabrication of complex parts, but achieving consistent build quality remains challenging due to interactions induced by repeated layer-wise melting, solidification, and reheating across the 3D build.

By Joyce Karen Pelaez, Siqi Zhang, Hoo Sang Ko
arXiv AI
Jun 11

Physics-informed generative AI for semiconductor manufacturing: Enforcing hard physical constraints in generative models by construction

arXiv:2606. 11247v1 Announce Type: cross Abstract: Generative models are increasingly used to propose designs, data, and control actions for physical systems, yet many such systems are governed by hard physical constraints rather than by perceptual plausibility.

By Yaser Mike Banad, Sarah Sharif
arXiv AI
Jul 22

Physics-Guided Masked Multi-Task Network for Edge-Friendly Battery Health Diagnostics from Sto-chastically Fragmented Charging Profiles

arXiv:2607. 18330v1 Announce Type: cross Abstract: The deployment of reliable lithium-ion battery management systems is crucial for accelerating electrification, yet the joint prognosis of State of Health (SOH) and Remaining Useful Life (RUL) remains severely hindered by task heteroscedasticity.

By Shuhao Chen, Tianyu Shi, Chengyi Tu
arXiv AI
Jun 9

MatMind: A Structure-Activity Knowledge-Driven Generative Foundation Model for Materials Science

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