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Nicholas Gao

Nicholas Gao

  • Research Scientist

    Cusp AI, Berlin, Germany

    Team lead: Prof. Max Welling

  • Dr. rer. nat.

    Technical University of Munich

    Summa cum laude

  • Research Focus

    Machine learning for quantum simulations, neural network wave functions, atomistic modeling

  • Languages

    German, English

About Me

I am a Research Scientist at Cusp AI in Berlin, working on accelerating atomistic Monte Carlo and molecular dynamics simulations with machine learning.

I completed my PhD at the Technical University of Munich under the supervision of Prof. Stephan Günnemann, where my thesis "Generalized Neural Wave Functions" explored scalable and accurate solutions to electronic structure problems.

Selected Highlights

Recent Awards

  • 🏆 Oral @ NeurIPS 2024 — Neural Pfaffians: Solving Many Many-Electron Schrödinger Equations (top 0.4%)
  • ⭐ Spotlight @ ICLR 2025 — Learning Equivariant Non-Local Electron Density Functionals (top 5.1%)
  • ⭐ Spotlight @ ICLR 2022 — Ab-Initio Potential Energy Surfaces by Pairing GNNs with Neural Wave Functions (top 7%)

Open Source

  • Neural Pfaffian — Modern neural-network Quantum Monte Carlo code
  • folx — Forward Laplacian in JAX (de facto standard in QMC)
  • SEML — Slurm Experiment Management Library

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