Molecular Science

Molecular representations, property prediction, simulation, quantum chemistry, and molecular design.

  1. Molecular Dynamics, Enhanced Sampling, and Collective Variables
    A practical bridge from molecular dynamics to enhanced sampling, metadynamics, collective variables, and recent ML approaches for rare molecular events.
    Tutorial · Published May 21, 2026 · Updated Sep 06, 2026 · 23 min read
  2. Ensembles, Thermostats, and Barostats
    Statistical mechanics: from Newton's equations to ensembles, thermostats, barostats, Monte Carlo, and connections to generative modeling.
    Tutorial · Published Mar 14, 2026 · Updated Sep 06, 2026 · 32 min read
  3. Quantum Chemistry and DFT
    Quantum chemistry and density functional theory: from the Schrödinger equation to Kohn-Sham DFT and modern deep learning approaches.
    Tutorial · Published Feb 03, 2026 · Updated Sep 06, 2026 · 27 min read