Molecular Systems Design & Engineering

RSC – Mol. Syst. Des. Eng. latest articles

• Integrating Equivariant Architectures and Charge Supervision for Data-Efficient Molecular Property Prediction December 24, 2025
  Mol. Syst. Des. Eng., 2026, Accepted ManuscriptDOI: 10.1039/D5ME00173K, PaperZixiao Yang, Xian Kong, Hanyu GaoUnderstanding and predicting molecular properties remains a central challenge in scientific machine learning, especially when training data are limited or task-specific supervision is scarce. We introduce the Molecular Equivariant Transformer...The content of this RSS Feed (c) The Royal Society of Chemistry
  Zixiao Yang
• Design of simple interactions to assemble complex crystals from binary mixtures of colloidal particles December 22, 2025
  Mol. Syst. Des. Eng., 2026, Accepted ManuscriptDOI: 10.1039/D5ME00129C, Paper Open Access &nbsp This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Hsiao-Yen Beth Wei, C. Levi Petix, Qizan Chen, Michael P. Howard, Jeetain MittalComputational methods for designing interactions between colloidal particles that induce self-assembly have received much attention for their promise to discover […]
  Hsiao-Yen Beth Wei
• Reaction Pathway Identification Through Computer-Aided Molecular Design to Enhance Phenol Production from Bio-Oil December 16, 2025
  Mol. Syst. Des. Eng., 2026, Accepted ManuscriptDOI: 10.1039/D5ME00080G, PaperYen Qin Lee, Suchithra Thangalazhy-Gopakumar, Nishanth Gopalakrishnan ChemmangattuvalappilThe growing demand for sustainable energy sources has intensified interest in biomass conversion technologies such as hydrothermal liquefaction (HTL), which enables the efficient processing of wet biomass into bio-oil without...The content of this RSS Feed (c) The Royal Society of […]
  Yen Qin Lee
• From fragments to function: data-driven design of high-performance non-fullerene acceptors for organic photovoltaics December 8, 2025
  Mol. Syst. Des. Eng., 2026, Advance ArticleDOI: 10.1039/D5ME00182J, PaperBibhas Das, Kalyani Patrikar, Atharva Sachin Keny, Anirban MondalThe rapid advancement of organic photovoltaics (OPVs) depends critically on discovering non-fullerene acceptors (NFAs) with finely balanced optoelectronic properties.To cite this article before page numbers are assigned, use the DOI form of citation above.The content of this RSS Feed […]
  Bibhas Das
• Geometric Multi-color Message Passing Graph Neural Networks for Blood-brain Barrier Permeability Prediction December 5, 2025
  Mol. Syst. Des. Eng., 2025, Accepted ManuscriptDOI: 10.1039/D5ME00175G, PaperTrung Nguyen, Md Masud Rana, Farjana Tasnim Mukta, Duc Duy Nguyen, Chang-Guo ZhanAccurate prediction of blood-brain barrier permeability (BBBP) is essential for central nervous system (CNS) drug development. While graph neural networks (GNNs) have advanced molecular property prediction, they often rely on...The content of this RSS Feed […]
  Trung Nguyen
• Oil solubilization and transport properties of self-assembled linear and X-shaped gemini surfactants November 18, 2025
  Mol. Syst. Des. Eng., 2026, Advance ArticleDOI: 10.1039/D5ME00176E, PaperJ. D. Hernández Velázquez, K. L. Ramos Sayago, A. Gama GoicocheaThe relative size of micelles (d) changes due to the content they carry (surfactant/oil ratio, 1 : X).To cite this article before page numbers are assigned, use the DOI form of citation above.The content of this RSS Feed (c) […]
  J. D. Hernández Velázquez
• Machine learning-enabled discovery of ionic liquid–solvent electrolytes exhibiting high ionic conductivity October 31, 2025
  Mol. Syst. Des. Eng., 2026, Advance ArticleDOI: 10.1039/D5ME00146C, Paper Open Access &nbsp This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Masrur Ahmed, Jindal K. ShahThis study explores the development of ionic liquid-based high-conductivity electrolytes utilizing predictive machine learning models.To cite this article before page numbers are assigned, use the DOI form of […]
  Masrur Ahmed