Inverse molecular design using machine learning: Generative models for matter engineering

• Towards sustainable exploration of chemical spaces with machine learning

  2026 Digital Discovery article Materials Science Machine Learning in Materials Science Open access

  0

  citations
• Physics-based evolution of transmembrane helices reveals mechanisms of cholesterol attraction

  2025 Nature Communications article Biochemistry, Genetics and Molecular Biology Lipid Membrane Structure and Behavior Open access

  3

  citations
• 33 Unresolved Questions in Nanoscience and Nanotechnology

  2025 ACS Nano article Engineering Nanotechnology research and applications Open access

  57

  citations
• Solvation Free Energies of Anions: From Curated Reference Data to Predictive Models

  2025 Journal of the American Chemical Society article Computer Science Computational Drug Discovery Methods Open access

  11

  citations
• GraphXForm: graph transformer for computer-aided molecular design

  2025 Digital Discovery article Computer Science Computational Drug Discovery Methods Open access

  9

  citations
• When Data Are Lacking: Physics-Based Inverse Design of Biopolymers Interacting with Complex, Fluid Phases

  2024 Journal of Chemical Theory and Computation article Biochemistry, Genetics and Molecular Biology Protein Structure and Dynamics Open access

  10

  citations
• Deep Learning for Size‐Agnostic Inverse Design of Random‐Network 3D Printed Mechanical Metamaterials

  2023 Advanced Materials article Engineering Cellular and Composite Structures Open access

  97

  citations
• Physics-based generative model of curvature sensing peptides; distinguishing sensors from binders

  2023 Science Advances article Biochemistry, Genetics and Molecular Biology Lipid Membrane Structure and Behavior Open access

  49

  citations
• Graph machine learning for design of high‐octane fuels

  2022 AIChE Journal article Materials Science Machine Learning in Materials Science Open access

  36

  citations
• Physics-based generative model of curvature sensing peptides; distinguishing sensors from binders

  2022 bioRxiv (Cold Spring Harbor Laboratory) preprint Biochemistry, Genetics and Molecular Biology Lipid Membrane Structure and Behavior Open access

  2

  citations
• Graph Machine Learning for Design of High-Octane Fuels

  2022 RWTH Publications (RWTH Aachen) preprint Materials Science Machine Learning in Materials Science Open access

  0

  citations
• Physics-based inverse design of cholesterol attracting transmembrane helices reveals a paradoxical role of hydrophobic length

  2021 bioRxiv (Cold Spring Harbor Laboratory) preprint Biochemistry, Genetics and Molecular Biology Lipid Membrane Structure and Behavior Open access

  7

  citations
• Multi-scale membrane process optimization with high-fidelity ion transport models through machine learning

  2020 preprint Environmental Science Membrane Separation Technologies Open access

  1

  citations
• Computational Approaches for De Novo Drug Design: Past, Present, and Future

  2020 Methods in molecular biology book-chapter Computer Science Computational Drug Discovery Methods

  64

  citations
• Multi-scale membrane process optimization with high-fidelity ion transport models through machine learning

  2020 Journal of Membrane Science article Environmental Science Membrane Separation Technologies Open access

  73

  citations

15 results