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.
Summary generated by The Flow from the publisher's feed. The full article lives at arXiv AI.
Metal-organic frameworks (MOFs) offer a highly modular platform for adsorptive gas separation, yet their vast reticular design space makes inverse design difficult under simultaneous constraints of chemical validity, separation performance, and structural diversity. Here, we present LEMO Agent, a large-language-model agent framework for closed-loop inverse design of gas-separation MOFs in MOFid space.
arXiv:2607. 10559v1 Announce Type: new Abstract: Metal-organic frameworks (MOFs) offer a highly modular platform for adsorptive gas separation, yet their vast reticular design space makes inverse design difficult under simultaneous constraints of chemical validity, separation performance, and structural diversity.
arXiv:2608. 11283v1 Announce Type: cross Abstract: Computation-ready metal-organic framework (MOF) databases are essential for high-throughput screening, yet many reported crystal structures remain chemically unreasonable or disordered, compromising simulation fidelity.
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.
Identifying the lowest-energy surface-adsorbate configuration is critical for modeling heterogeneous catalysis, yet exhaustive exploration with ab initio calculations is computationally prohibitive. Machine-learning force fields (MLFFs) accelerate structural relaxation but leave the search over the vast configurational space a major bottleneck, and open-loop large language model (LLM) agents lack a physics-grounded feedback mechanism to correct erroneous initial guesses.
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.