Abstract: In the process of targeted drug molecule design, models that incorporate three-dimensional structures show better performance than target-free models. This is because the interactions ...
This is the official repository of our ICML 2025 paper: "Compositional Flows for 3D Molecule and Synthesis Pathway Co-design". Overview: CGFlow introduces Compositional Generative Flows, a framework ...
Abstract: Drug-drug interaction (DDI) can trigger many adverse effects in patients and has emerged as a threat to medicine and public health. Therefore, it is important to predict potential drug ...
Located in the middle of the South Pacific, thousands of miles from the nearest continent, Easter Island (Rapa Nui) is one of the most remote inhabited places on Earth. To visit it and marvel at the ...
Biosciences Division and Center for Molecular Biophysics, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, United States ...
Visualizing mechanistic models by integrating site-specific molecular details into reaction networks
Mechanistic modeling in biology aims to describe biological processes based on details on molecular mechanisms and interactions. Rule-based mechanistic modeling enables the simulation of biological ...
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