Materials Science

Crystals, catalysts, adsorption, materials discovery, and generative models for atomic structures.

  1. MADField: Multi-fidelity Amortized Density Field for Adsorption in Nanoporous Materials
    MADField learns adsorbate density fields from cDFT and GCMC, enabling fast uptake prediction and database-scale methane screening.
    Research · Published Jun 22, 2026 · Updated Sep 06, 2026 · 23 min read
  2. Human–AI Co-Discovery of a State-of-the-Art Crystal Structure Prediction Algorithm
    How HACO, a Human–AI Co-discovery system, produced MaskGXT, a competitive generative model for crystal structure prediction.
    Research · Published Jun 19, 2026 · Updated Sep 06, 2026 · 18 min read
  3. Adsorption, GCMC, and Classical DFT
    Gas adsorption simulation: uptake, grand canonical Monte Carlo, classical density functional theory, and density-field learning.
    Tutorial · Published May 21, 2026 · Updated Sep 06, 2026 · 24 min read
  4. Heterogeneous Electrocatalysis
    Heterogeneous electrocatalysis: the energy storage problem, why oxides matter, the solid-liquid interface, and why real catalyst design is hard.
    Tutorial · Published Feb 05, 2026 · Updated Sep 06, 2026 · 49 min read