10 citations · 21 across the 10 of their papers we have counts for
4 papers · 1 filter
Optimization of Robotic Liquid Handling as a Capacitated Vehicle Routing Problem
Guangqi Wu, Runzhong Wang, Connor W. Coley
We present an optimization strategy to reduce the execution time of liquid handling operations in the context of an automated chemical laboratory. By formulating the task as a capa…
On the Expressive Power of Subgraph Graph Neural Networks for Graphs with Bounded Cycles
Ziang Chen, Qiao Zhang, Runzhong Wang
Graph neural networks (GNNs) have been widely used in graph-related contexts. It is known that the separation power of GNNs is equivalent to that of the Weisfeiler-Lehman (WL) test…
Neural Graph Matching Improves Retrieval Augmented Generation in Molecular Machine Learning
Runzhong Wang, Rui-Xi Wang, Mrunali Manjrekar +1
Molecular machine learning has gained popularity with the advancements of geometric deep learning. In parallel, retrieval-augmented generation has become a principled approach comm…
DiffMS: Diffusion Generation of Molecules Conditioned on Mass Spectra
Montgomery Bohde, Mrunali Manjrekar, Runzhong Wang +2
Mass spectrometry plays a fundamental role in elucidating the structures of unknown molecules and subsequent scientific discoveries. One formulation of the structure elucidation ta…