1 citations · 2 across the 4 of their papers we have counts for
6 papers
Hypothesis-and-Refinement Learning of Organic Structures from Multimodal Spectroscopic Data
Chengchun Liu, Zhiyuan Yan, Li Yuan +5
Determining molecular structures from spectroscopic data remains fundamentally challenging because the inverse problem is intrinsically underdetermined: individual spectra are spar…
mCLM: A Modular Chemical Language Model that Generates Functional and Makeable Molecules
Carl Edwards, Chi Han, Gawon Lee +11
Despite their ability to understand chemical knowledge, large language models (LLMs) remain limited in their capacity to propose novel molecules with desired functions (e.g., drug-…
Statistical Survey of Chemical and Geometric Patterns on Protein Surfaces as a Blueprint for Protein-mimicking Nanoparticles
John M. McBride, Aleksei Koshevarnikov, Marta Siek +2
Despite recent breakthroughs in understanding how protein sequence relates to structure and function, considerably less attention has been paid to the general features of protein s…
AlphaFold2 can predict single-mutation effects
John M. McBride, Konstantin Polev, Amirbek Abdirasulov +3
AlphaFold2 (AF) is a promising tool, but is it accurate enough to predict single mutation effects? Here, we report that the localized structural deformation between protein pairs d…
Microphase separation as the cause of structural complexity in 2D liquids
Alexander Z. Patashinski, Mark A. Ratner, Bartosz A. Grzybowski +2
Complex behavior in glassforming liquids is associated with formation of a mosaic of different structures. Using bond order parameters together with topological characteristics of…
What makes a complex liquid complex?
Alexander Z. Patashinski, Rafal Orlik, Antoni C. Mitus +2
We view a complex liquid as a network of bonds connecting each particle to its nearest neighbors; the dynamics of this network is a chain of discrete events signaling particles rea…