arXiv:2607. 11526v1 Announce Type: cross Abstract: Material property prediction (MPP) infers key properties from chemical composition and structure, accelerating the discovery and optimization of novel materials.
arXiv:2608. 15776v1 Announce Type: cross Abstract: Despite the powerful multi-scale modeling methods and high-throughput infrastructures established in the materials community, real material computation workflows remain fragmented and heavily manual, requiring researchers to constantly bridge software tools, data analysis, and intermediate decisions.
arXiv:2606. 29717v1 Announce Type: cross Abstract: Predicting a material's properties from its structure is a central, fast-advancing problem in computational materials science.
arXiv:2605. 26179v2 Announce Type: replace-cross Abstract: Density functional theory (DFT) serves as the basis for computational discovery in materials science and chemistry, yet each calculation demands extensive human effort: adjusting algorithms when convergence stalls, revising plans when unexpected physics emerges, and inserting steps as intermediate results reshape the problem.
arXiv:2607. 17100v1 Announce Type: cross Abstract: An AI research agent can improve the score it sees without finding a modelling change that works on new materials.
arXiv:2512. 11935v2 Announce Type: replace Abstract: Agentic AI systems increasingly connect large language models (LLMs) to external scientific tools, yet whether and when tool access improves prediction accuracy remains uncharacterized.
arXiv:2601. 21527v3 Announce Type: replace-cross Abstract: Artificial intelligence (AI) has transformed materials discovery, enabling rapid exploration of chemical space through generative models and surrogate screening.
arXiv:2606. 31366v1 Announce Type: cross Abstract: Driven by high-throughput experimentation, computational modeling, and artificial intelligence (AI), materials data has expanded at an unprecedented rate.
arXiv:2608. 14063v1 Announce Type: new Abstract: Machine learning is rapidly reshaping constitutive modeling, offers new ways to learn material behavior directly from experimental data, and challenges long-established modeling paradigms.
arXiv:2607. 21660v1 Announce Type: cross Abstract: Artificial intelligence (AI) is accelerating materials prediction and design by enabling efficient exploration of chemical and structural spaces, with particular promise for novel materials discovery.
arXiv:2607. 22238v1 Announce Type: new Abstract: Bayesian optimization (BO) is an optimization method that sequentially proposes the next candidate explainable variables for optimizing target variables by balancing exploration and exploitation.
arXiv:2608. 03501v1 Announce Type: new Abstract: AI for Research (AI4Research) leverages AI to automate and improve scientific workflows.
arXiv:2511. 22651v2 Announce Type: replace-cross Abstract: Optimization methods have long advanced many fields, yet they struggle when faced with design problems where the search space and design parameters are difficult to define.