C&EN

Ab Initio Crystal Structure Prediction of the Energetic Materials LLM-105, RDX, and HMX

Department of Materials Science and Engineering, Carnegie Mellon University, Pittsburgh, Pennsylvania 15213, United States Department of Physics, Carnegie Mellon University, Pittsburgh, Pennsylvania ...
IEEE

Design of Unidirectional Vehicular Traffic With a Two-Dimensional Topological Structure

Abstract: Vehicular transportation design and control are critical topics of research. In two-dimensional topological systems, edge states exist at the boundary and support transport along the system ...
IEEE

Multi-Objective Structure-Based Drug Design Using Causal Discovery

Abstract: Structure-based drug design (SBDD) is a critical subtask in the drug discovery process, with deep generative models playing a pivotal role. Inherently, drug design is a multi-objective task ...