July 2026 – The Woo lab along with the Gentile and Schuurman labs organized and ran the 2026 edition of the CSTCC (Canadian Symposium for Theoretical and Computational Chemistry). There were over 150 participants and 84 posters presented.
Marco presented a contributed talk titled ‘ Greater than the sum of its parts—Efficient ML Interatomic Potentials for DFT-Quality Simulations of MOFs via Fragment-Based Approaches’ that was awarded runner-up best contributed talk award.
The lab also presented the following posters:
- Jun’s poster: MOF-HydrA: A Lightweight ML-based Proton Assigner Capable of Restoring Missing Protons on μ-sites in Metal-Organic Frameworks
- Raikhan’s poster: High-throughput computational screening of metal organic frameworks for propane/propene separation
- Jake’s poster #1: DeepAPD: Graph Neural Network Prediction of Adsorbate Binding Landscapes in Metal–Organic Frameworks
- Jake’s poster #2: First–Principles Prediction of Fundamental and Optical Gaps in Metal–Organic Frameworks
- Andrew’s poster: Generative ML of 3D-periodic Materials using a Novel Invertible and Invariant Graph Encoding
- Grace’s poster: GraNMa Bond Typer: A Machine Learning Model for Determining Bond Types in Metal-Containing Compounds
- Syndey’s poster: Do Erroneous Metal-Organic Frameworks Impact the Predictive Abilities of Machine Learning Models for Gas Isotherms?
