Hung Q. Pham — AI × Quantum, for chemistry and beyond

About

Science accelerates when AI meets deep domain expertise.

I build at that intersection — using modern deep learning techniques and agentic AI combined with ab initio high-fidelity data from quantum chemistry to reveal hidden chemical transformations that can drive progress in drug development, materials design, energy, and beyond.

Beyond fundamental research, I bring the same AI + Science mindset to real-world problems — building systems and models that integrate AI into different fields to boost productivity and efficiency. From agentic workflows to intelligent tools, if there's a way AI can make something faster, smarter, or more impactful, I want to build it.

WorkWhat I work on

Generative modeling for chemistry

Deep generative models trained on ab initio data for drug discovery, materials, catalysis and energy.

Papers (3)

2026 Reinforcement learning amortizes transition-state physics into one-step flow models arXiv:2609.32073
2026 A Unified Generative Framework for Scalable Chemical Reaction Network Exploration arXiv:2606.21002
2025 Neural Scaling Laws Surpass Chemical Accuracy for the Many-Electron Schrödinger Equation arXiv:2508.02570

Agentic AI

Workflows and tools that put AI into research and engineering work.

Quantum chemistry

Quantum many-body methods

Quantum embedding and quantum Monte Carlo for strongly correlated and metallic systems, at 1 kcal/mol accuracy.

Papers (13)

2025 A multi-resolution systematically improvable quantum embedding scheme for large-scale surface chemistry calculations Nature Communications
2025 Quantum Many-Body Simulations of Catalytic Metal Surfaces arXiv:2508.13036
2024 Advancing Surface Chemistry with Large-Scale Ab-Initio Quantum Many-Body Simulations arXiv:2412.18553
2024 Phaseless auxiliary-field quantum Monte Carlo with direct product multi-Slater determinants trial US Patent App. 18/185,760
2024 Scalable Quantum Monte Carlo with Direct-Product Trial Wave Functions Journal of Chemical Theory and Computation
2023 Ab initio quantum simulation of strongly correlated materials with quantum embedding npj Computational Materials
2022 Twenty Years of Auxiliary-Field Quantum Monte Carlo in Quantum Chemistry: An Overview and Assessment on Main Group Chemistry and Bond-Breaking Journal of Chemical Theory and Computation
2021 Excited States of Crystalline Point Defects with Multireference Density Matrix Embedding Theory The Journal of Physical Chemistry Letters
2020 Periodic Electronic Structure Calculations with the Density Matrix Embedding Theory Journal of Chemical Theory and Computation
2019 Electronic Structure of Strongly Correlated Materials within Density Matrix Embedding Theory arXiv:1909.08783
2019 Density Matrix Embedding Theory for Strongly Correlated Solids APS March Meeting Abstracts 2019, C31.002
2018 Multiconfigurational wave function methods for periodic systems via density matrix embedding theory Abstracts of Papers of the American Chemical Society 256
2018 Can Density Matrix Embedding Theory with the Complete Activate Space Self-Consistent Field Solver Describe Single and Double Bond Breaking in Molecular Systems? Journal of Chemical Theory and Computation

Quantum chemistry

GPU-accelerated quantum chemistry

Rebuilding many-body methods to run on GPUs, so accurate simulation works at industrial scale.

Papers (2)

2025 ByteQC: GPU‐Accelerated Quantum Chemistry Package for Large‐Scale Systems WIREs Computational Molecular Science
2024 GPU-accelerated Auxiliary-field quantum Monte Carlo with multi-Slater determinant trial states arXiv:2406.08314

SoftwareThings I've built and shipped

ByteQC Contributor GPU-accelerated quantum chemistry for large-scale systems
ByteCRN Lead developer Generative exploration of chemical reaction networks at scale
PySCF Contributor Python-based simulations of chemistry
ipie Contributor Auxiliary-field quantum Monte Carlo
pDMET Lead developer Periodic density matrix embedding theory
MCU Lead developer Modeling and crystallographic utilities
pyWannier90 Lead developer Wannier90 interface for periodic systems
FEMION Lead developer Quantum embedding for metals, GPU random phase approximation
My Raver Life Creator Set-time planner for EDC Las Vegas 2026: lineup search, personal schedule, stage map, shared crew plans. ~5,100 users and 30,000 page views around the festival.

PapersRecent papers

2026 Reinforcement learning amortizes transition-state physics into one-step flow models arXiv:2609.32073
2026 The Python Simulations of Chemistry Framework: 10 years of an open-source quantum chemistry project The Journal of Chemical Physics
2026 A Unified Generative Framework for Scalable Chemical Reaction Network Exploration arXiv:2606.21002
2025 A multi-resolution systematically improvable quantum embedding scheme for large-scale surface chemistry calculations Nature Communications
2025 Quantum Many-Body Simulations of Catalytic Metal Surfaces arXiv:2508.13036

Show 25 more (30 in total)Show fewer

2025 Neural Scaling Laws Surpass Chemical Accuracy for the Many-Electron Schrödinger Equation arXiv:2508.02570
2025 ByteQC: GPU‐Accelerated Quantum Chemistry Package for Large‐Scale Systems WIREs Computational Molecular Science
2024 Advancing Surface Chemistry with Large-Scale Ab-Initio Quantum Many-Body Simulations arXiv:2412.18553
2024 GPU-accelerated Auxiliary-field quantum Monte Carlo with multi-Slater determinant trial states arXiv:2406.08314
2024 Phaseless auxiliary-field quantum Monte Carlo with direct product multi-Slater determinants trial US Patent App. 18/185,760
2024 Scalable Quantum Monte Carlo with Direct-Product Trial Wave Functions Journal of Chemical Theory and Computation
2023 Ab initio quantum simulation of strongly correlated materials with quantum embedding npj Computational Materials
2022 Twenty Years of Auxiliary-Field Quantum Monte Carlo in Quantum Chemistry: An Overview and Assessment on Main Group Chemistry and Bond-Breaking Journal of Chemical Theory and Computation
2021 Excited States of Crystalline Point Defects with Multireference Density Matrix Embedding Theory The Journal of Physical Chemistry Letters
2021 Topological Insulating Phase in Single-Layer Pentagonal Covalent Organic Frameworks: A Reticular Design Using Metal Phthalocyanine Chemistry of Materials
2020 Recent developments in the PySCF program package arXiv:2002.12531
2020 Phosphorescent heteroleptic iridium(III) cyclometallates: Improved syntheses of acetylacetonate complexes and quantum chemical studies of their excited state properties Polyhedron
2020 Periodic Electronic Structure Calculations with the Density Matrix Embedding Theory Journal of Chemical Theory and Computation
2019 Highly efficient phosphorescence from cyclometallated iridium(III) compounds: Improved syntheses of picolinate complexes and quantum chemical studies of their electronic structures Inorganica Chimica Acta
2019 Electron delocalization in single-layer phthalocyanine-based covalent organic frameworks: a first principle study RSC Advances
2019 Electronic Structure of Strongly Correlated Materials within Density Matrix Embedding Theory arXiv:1909.08783
2019 Lead-free double perovskites Cs2InCuCl6 and (CH3NH3)2InCuCl6: electronic, optical, and electrical properties Nanoscale
2019 Density Matrix Embedding Theory for Strongly Correlated Solids APS March Meeting Abstracts 2019, C31.002
2018 Multiconfigurational wave function methods for periodic systems via density matrix embedding theory Abstracts of Papers of the American Chemical Society 256
2018 Computational Study of Structural and Electronic Properties of Lead-Free CsMI3 Perovskites (M = Ge, Sn, Pb, Mg, Ca, Sr, and Ba) The Journal of Physical Chemistry C
2018 Can Density Matrix Embedding Theory with the Complete Activate Space Self-Consistent Field Solver Describe Single and Double Bond Breaking in Molecular Systems? Journal of Chemical Theory and Computation
2015 Tailoring the Optical Absorption of Water-Stable ZrIV- and HfIV-Based Metal-Organic Framework Photocatalysts Chemistry - An Asian Journal
2015 Synthesis and Selective CO2 Capture Properties of a Series of Hexatopic Linker-Based Metal–Organic Frameworks Inorganic Chemistry
2015 Effect of chemical functionalization groups on Zr6-AzoBDC to enhance H2, CH4 storage and CO2 capture: A theoretical investigation Advances in Natural Sciences: Nanoscience and Nanotechnology
2014 Engineering of Band Gap in Metal–Organic Frameworks by Functionalizing Organic Linker: A Systematic Density Functional Theory Investigation The Journal of Physical Chemistry C

Google Scholar

ExperienceAcademia and industry

2022–nowByteDance Research Scientist AI for science and quantum chemistry

2021–2022Columbia University Postdoctoral Research Scientist with David Reichman Auxiliary-field quantum Monte Carlo for periodic solids

2017–2021University of Minnesota, Twin Cities Research Assistant with Laura Gagliardi Electronic structure theory, quantum embedding, and materials design

2011–2015MANAR & ICST, Ho Chi Minh City Research Assistant with Nguyen-Nguyen Pham-Tran Periodic DFT, grand canonical Monte Carlo, and reticular chemistry for gas-storage materials

EducationAcademic background

2015–2021Ph.D. in Quantum ChemistryUniversity of Minnesota, Twin Cities

2007–2011B.S. in ChemistryVNUHCM - University of Science

Full CV (PDF)

Working on something useful?

I'd like to bring an AI + Science mindset to it.

pqh3.14@gmail.com

GitHub Google Scholar ORCID LinkedIn X / Twitter CV (PDF)