Yufan Xia
I am a PhD student in Computer Science at the University of Melbourne, advised by Giuseppe Barca and Adrian Pearce. I build machine learning tools for scientific computing — from neural network force fields to HPC-optimized linear algebra — to accelerate computational chemistry and materials discovery.
News
- Nov 2025 NN-xTB preprint posted on ChemRxiv — neural network extended tight-binding achieving DFT-level accuracy at near-xTB cost.
- May 2024 Best Poster Award at IEEE IPDPS 2024 for ADSALA: ML-driven BLAS optimization.
- Nov 2025 Started PhD in Computer Science at the University of Melbourne.
Featured Projects
ADSALA
Machine learning-driven BLAS optimization for high-performance computing. Achieves 1.5× to 3.0× speedups across multi-core systems. Winner of Best Poster Award at IPDPS 2024.
NN-xTB
Neural network extended tight-binding that achieves DFT-level accuracy at semi-empirical speed for molecular simulations.
Research Interests
- Machine Learning in Scientific Computing
- Neural Network Force Fields
- High Performance Computing Optimization
- Quantum Chemistry and Computing
- Computational Materials Science
Education
Ph.D. in Computer Science
The University of Melbourne
2025-Present
MPhil. in Chemistry
The Chinese University of Hong Kong
2022-2024
Awards & Honors
- Best Poster Award at IEEE IPDPS 2024
- Hong Kong Government Scholarship, 2024
- RDMA Silver Medal, 2023