Computational Chemistry Expert - PhD

Mercor; Mumbai; On-site; INR 1,200,000 - 1,800,000; Full time

Job summary

Mercor in Mumbai seeks a Computational Chemistry & Electronic Structure Expert to design graduate-level benchmarking problems that test AI systems using real scientific software. You will craft challenges that require accurate use of quantum chemistry tools and careful interpretation of results.

You will develop problems around HF/DFT/TDDFT/CASSCF with PySCF, while writing Python tooling, and iterating on task design based on model performance to ensure rigorous evaluation.

Qualifications

• Graduate-level training in a relevant STEM field (MS, PhD, or equivalent research experience).
• Proven proficiency with PySCF or other listed scientific software libraries.
• Strong Python skills for problem setups, oracle functions, and validators.
• Ability to work independently and refine problem designs based on feedback.
• Experience with Linux/terminal environments and remote compute sandboxes.
• Available for at least 15–20 hours per week.

Responsibilities

• Design benchmark problems that require multi-step scientific workflows.
• Test problems against state-of-the-art AI models and refine difficulty.
• Interpret results and identify artifacts from method limitations.
• Collaborate on extending tested libraries and datasets.

Skills

Python

Problem design

Research experience

Education

MS/PhD in STEM

Tools

PySCF

Job description

Computational Chemistry & Electronic Structure Expert

About the Project

We're building a large-scale benchmark to test how well advanced AI systems can solve hard scientific and engineering problems. As a task designer, you'll create challenging computational problems that check whether AI can use real scientific software to do research-level work — running simulations, interpreting results, designing experiments, and uncovering hidden information from data.

This isn't a typical data-labeling job. You'll design original, graduate-level problems based on real scientific workflows, test them against cutting-edge AI models, and fine-tune them until the difficulty is just right.

What You'll Do

You'll create problems that require skilled use of specialized scientific software. Some will ask the AI to compute exact answers from a fully defined setup — testing whether it can correctly carry out complex, multi-step workflows. Others will be harder: the AI must plan a series of queries or experiments to uncover information that isn't directly visible, which means thinking strategically about what to measure, how to read partial results, and how to narrow down the possibilities efficiently.

Each problem goes through a testing loop against state-of-the-art AI models, and you'll refine it until it hits the target difficulty.

Domains & Tools We're Hiring For

We're especially interested in experts with deep, hands-on experience in:

Computational Chemistry & Electronic Structure

— working with PySCF for quantum chemistry calculations including Hartree-Fock, DFT, TDDFT, CASSCF, and post-HF methods. Ideal candidates can design problems around excited-state analysis, orbital diagnostics, choosing the right method for tricky electronic structures, and interpreting computational artifacts that come from method limitations.

Experience with other specialized software in this domain will also be considered.

What Makes a Strong Candidate

You have graduate-level expertise (MS or PhD preferred) in the domain above, with real hands-on experience using these tools — not just theoretical knowledge. You've written code using these libraries to solve actual research problems, and you understand where they break, what their edge cases are, and what makes a problem genuinely hard rather than just complicated.

Beyond domain expertise, the best candidates think like puzzle designers: building problems where the challenge comes from smart reasoning rather than raw computation, where several approaches seem plausible but only careful analysis reveals the right one, and where surface-level pattern matching won't get you to the answer.

Requirements

• Graduate-level training in a relevant STEM field (MS, PhD, or equivalent research experience)

• Proven proficiency with at least one of the listed scientific software libraries, shown through research publications, open-source contributions, or professional work

• Strong Python skills — you'll be writing problem setups, oracle functions, and solution validators

• Ability to work independently and refine problem designs based on feedback

• Comfortable working in a Linux/terminal environment with remote compute sandboxes

• Available for at least 15–20 hours per week

Nice to Have

• Experience across multiple listed domains or tools

• Familiarity with benchmark or evaluation design

• Background in scientific teaching or exam/problem-set design

• Experience with computational reproducibility and containerized environments