arXiv:2601. 09285v2 Announce Type: replace Abstract: Metal-organic frameworks (MOFs) are porous crystalline materials with broad applications such as carbon capture and drug delivery, yet accurately predicting their 3D structures remains a significant challenge.
arXiv:2606. 29459v1 Announce Type: cross Abstract: Inverse design of metal-organic frameworks (MOFs) requires searching a combinatorially vast space where property labels are expensive and most machine-learning models reveal little about why a structure succeeds.
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.
arXiv:2607. 27295v1 Announce Type: cross Abstract: The rational design of photocatalysts for environmental remediation and CO2 conversion remains limited by the high computational cost and sparse experimental data describing multi-parameter photocatalytic behavior.
arXiv:2606. 00315v1 Announce Type: new Abstract: Modern generative machine learning (ML) models can propose novel inorganic crystalline materials with targeted properties; however, synthesis planning of these materials remains difficult due to the complexity of the associated physical processes and limited availability of computational tools.
MAESTRO is a large language model agent that automates the full screening pipeline for metal‑organic frameworks (MOFs). It parses extensive MOF literature, links publications to crystal structures, curates a computation‑ready database, and then applies a progressively more expensive computational strategy to identify promising candidates. The identified materials for wet flue gas separation come from unrelated studies, demonstrating the agent’s ability to uncover high‑performance materials across domains.
arXiv:2510.19251v2 Announce Type: replace-cross Abstract: Predicting which hypothetical inorganic crystals can be experimentally realized remains a central challenge in accelerating materials discove...
arXiv:2604. 11827v2 Announce Type: replace-cross Abstract: Machine learning is revolutionizing chemistry.
arXiv:2604. 20899v2 Announce Type: replace-cross Abstract: Scalable synthesis remains the gate between MOF discovery and industrial deployment, as scale-up know-how is fragmented across disparate reports.
SynAgent is a framework that uses large language model agents to run autonomous experiments while building an explicit, revisable understanding of the synthesis process. Unlike traditional black‑box optimizers, SynAgent generates analysis skills on the fly and reasons multimodally over data such as X‑ray diffraction patterns and electron micrographs. In an 18‑experiment campaign on LiCoO₂ thin‑film deposition, SynAgent produced highly crystalline films and uncovered a sharp temperature threshold and optimal growth window (650–690 °C) for crystallization.
arXiv:2607. 17910v1 Announce Type: cross Abstract: Generative artificial intelligence is rapidly transforming materials design by enabling de novo exploration of immense chemical spaces.
arXiv:2601. 02424v2 Announce Type: replace-cross Abstract: The synthesis of nanocrystals has been highly dependent on trial-and-error, due to the complex correlation between synthesis parameters and physicochemical properties.