67 citations · 76 across the 7 of their papers we have counts for
8 papers
Reticulating Local Dynamics in Three-Dimensional Covalent Organic Frameworks
Francesco Tavani, Saber Mirzaei, M. Saeed Mirzaei +7
In covalent organic frameworks (COFs), the geometry of the building units predetermines the structure of the framework, yet comparable design principles relating the COF linkers to…
Local Structure and Dynamics of Three-Dimensional Covalent Organic Frameworks
Francesco Tavani, Saber Mirzaei, Jian Yin +7
Resolving and controlling the local dynamical properties of covalent organic frameworks (COFs) remains a central challenge, particularly when assembled from large, flexible buildin…
Data-driven Design of Metal-Organic Frameworks with Tunable Negative Thermal Expansion
Prathami Divakar Kamath, Francesco Tavani, Alin Marin Elena +6
Materials with negative thermal expansion (NTE) are essential for applications requiring precise control of thermal expansion. Owing to their exceptional chemical tunability, flexi…
A chemical language model for reticular materials design
Dhruv Menon, Vivek Singh, Xu Chen +7
Reticular chemistry has enabled the synthesis of tens of thousands of metal-organic frameworks (MOFs), yet the discovery of new materials still relies largely on intuition-driven l…
System of Agentic AI for the Discovery of Metal-Organic Frameworks
Theo Jaffrelot Inizan, Sherry Yang, Aaron Kaplan +12
Generative models and machine learning promise accelerated material discovery in MOFs for CO2 capture and water harvesting but face significant challenges navigating vast chemical…
Single and Multi-Hop Question-Answering Datasets for Reticular Chemistry with GPT-4-Turbo
Nakul Rampal, Kaiyu Wang, Matthew Burigana +11
The rapid advancement in artificial intelligence and natural language processing has led to the development of large-scale datasets aimed at benchmarking the performance of machine…
A Multi-Grained Symmetric Differential Equation Model for Learning Protein-Ligand Binding Dynamics
Shengchao Liu, Weitao Du, Hannan Xu +8
In drug discovery, molecular dynamics (MD) simulation for protein-ligand binding provides a powerful tool for predicting binding affinities, estimating transport properties, and ex…
Image and Data Mining in Reticular Chemistry Using GPT-4V
Zhiling Zheng, Zhiguo He, Omar Khattab +5
The integration of artificial intelligence into scientific research has reached a new pinnacle with GPT-4V, a large language model featuring enhanced vision capabilities, accessibl…