IEEE

HighMPNN: A Graph Neural Network Approach for Structure-Constrained Cyclic Peptide Sequence ...

Abstract: Cyclic peptides become attractive therapeutic candidates due to their diverse biological activities. However, existing deep learning-based sequence design models, such as ProteinMPNN, are ...
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

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 ...