Openings

Postdoctoral Positions

Position 1: Research Fellow – High-Performance Computing for Computational Chemistry

Appointment Type: Full-time, Fixed-Term
Classification: Level B (Research Fellow)

About the Role

Join a world-leading research group at the forefront of quantum molecular simulation and exascale computing. This position focuses on developing cutting-edge algorithms and software for quantum chemistry and molecular dynamics on GPU-based high-performance computing platforms. Our team is internationally recognized, having received the ACM Gordon Bell Prize in High-Performance Computing and the WATOC Dirac Medal for advances in computational chemistry.

You will work in close collaboration with QDX Technologies, a deep-tech company translating quantum chemistry and HPC into AI-driven drug discovery solutions, providing a unique opportunity to contribute both to foundational science and real-world therapeutic innovation.

Key Responsibilities

Develop, optimize, and scale quantum chemical methods (e.g., DFT, MP2, AIMD) on heterogeneous HPC architectures.
Contribute to the design of the EXESS software framework for large-scale, GPU-native quantum simulations.
Collaborate with industry (QDX) and academic partners to solve grand challenges in drug and materials design.
Publish in top-tier journals and present at premier conferences in computational science and chemistry.
Support mentoring of PhD students and engage in collaborative code and workflow development.

About You

You will have:

A PhD in HPC, computer science, computational chemistry/physics/mathematics, or a related discipline.
Demonstrated expertise in GPU programming (CUDA/HIP), MPI, and high-performance code development.
A strong understanding of quantum chemistry methods and numerical algorithms.
A passion for scientific problem-solving and genuine curiosity about fundamental research.
A collaborative spirit, a strong work ethic, and a low-ego approach to teamwork.
A track record of reliable, high-quality contributions to software or research projects
Strong interpersonal skills and a team-first attitude.

Position 2: Research Fellow – Artificial Intelligence for Computational Chemistry and Drug Design

Appointment Type: Full-time, Fixed-Term
Classification: Level B (Research Fellow)

About the Role

We invite applications for a Research Fellow to join a world-class team working at the intersection of quantum chemistry, artificial intelligence, and drug discovery. The group has been awarded the Gordon Bell Prize and the WATOC Dirac Medal, and collaborates closely with QDX Technologies to bring AI-enhanced molecular modelling into practical therapeutic design.

In this role, you will develop machine learning models that accelerate and enhance quantum-accurate predictions of chemical behaviour, guide molecular design, and power next-generation platforms for in silico drug discovery.

Key Responsibilities

Design and implement ML models (e.g., GNNs, NNFF, diffusion models, active learning) for molecular property prediction and structure generation.
Combine AI with quantum mechanical data (e.g., DFT, MP2) in hybrid physics-informed pipelines.
Apply models to virtual screening, target identification, ligand optimization, and covalent drug design.
Collaborate with QDX Technologies and academic researchers to translate models into high-impact discovery pipelines.
Contribute to peer-reviewed publications, software development, and open-source tools.

About You

You will have:

A PhD in machine learning, computer science, computational chemistry, computational biology, or a related area.
Experience designing novel ML models and architecture (e.g., GNNs, VAEs, diffusion models) for molecular problems.
Familiarity with quantum chemistry, chemical representations, and AI/physics hybridization, reactivity and drug discovery.
Fluency in Python and modern ML frameworks (e.g., PyTorch, JAX, TensorFlow).
Fluency in C++ and GPU programming.
A growth-oriented mindset, attention to detail, and scientific curiosity.
Strong interpersonal skills and a team-first attitude.

For both positions, we are looking for motivated, thoughtful scientists who value impact over ego, and who thrive in collaborative, purpose-driven environments. If you’re excited by solving hard problems in a supportive team, we’d love to hear from you.

Graduate positions, QDX internships and other supervised research

Talented students can apply for Honours and PhD positions within the group on a rolling basis. Typically, 1-3 Honours positions and 1-2 PhD positions are available every year.

For PhD positions, currently fully funded scholarships are available as well as top-up scholarships based on merit.

The Barca Group also offers industry-linked PhD and Honours programs involving professional internship periods within QDX Technologies.

Note that joining the Barca Group is a highly competitive process, which starts with writing a 1-page, clean and professional Expression of Interest (EOI).

If you are interested in joining the group, please follow carefully the guidelines below to write you EOI.

Due to the large volume of applications, EOIs that do not follow the guidelines below will be automatically disregarded.

First, familiarise either with the ANU or Monash requirements for PhD entry.
If you are an undergraduate student interested in a research project, familiarise yourself with the existing research themes. As long as it aligns with our research themes, we are also happy for you to propose your own project. Therefore, email us your EOI in one or multiple research themes, including background information such as courses taken, academic transcript, and programming skills, and a concise statement about the research that you would like to undertake.
If you are a prospective PhD student, we expect you to have excellent programming and mathematical skills, with some prior experience in scientific computation, machine-learning and/or HPC. You should have good English proficiency, strong programming skills in C/C++, some familiarity with MPI, OpenMP and/or CUDA, and with version control (GitHub or SVN), or strong skills in machine-learning toolchains and model design.
How to apply for a PhD position
- Comprehend the Research Themes: Begin by carefully reading paragraph 3 and the research themes page to understand our entry skillset requirements and our research areas thoroughly.
- Express Interest: If you find one or more research themes that align with your expertise and research interests, kindly send us an Expression of Interest (EOI) via email. Your EOI should encompass the following details:
  - Academic Track Record: Provide information about your academic journey, including the courses you've taken, academic transcripts, and proficiency in programming.
  - Alignment with Requirements: Clearly demonstrate how you fulfill the requirements outlined in paragraph 3.
  - Motivation to Join the Barca Group: Offer a succinct statement elaborating on why you aspire to become part of the Barca Group. Specify which research theme(s) captivate your interest and elucidate the reasons behind your preference.
- Warning & Next Steps: Write your email including the EOI with care, avoiding carelessness or obvious mistakes. Based on your email, we will decide whether we can proceed with an interview with some team members in the lab.