Research Engineer

3 weeks ago


bangalore, India QpiAI Full time

Job description


QpiAI is a deep tech startup pioneering next-generation computing platforms with vertical integration of AI and Quantum Computing. We are committed to accelerating 10x major advancements in drug and material design through our products and services. The ideal candidate must have deep expertise in molecular dynamics, Monte Carlo simulations and related techniques with both conventional and machine learning force fields.


This position is integral to supporting the Company’s growing array of projects and appetite for scientific innovation. You will be a member of a multidisciplinary team working in a fast-paced startup environment. If you are motivated on building revolutionary technologies and enjoy working on ambitious projects, QpiAI is the right place for you.


Qualifications and Experience


  • Ph.D. or Postdoc in Computational Chemistry, Computational Materials Discovery
  • Strong publication record and open source contributions in scientific computing
  • Proficiency in Open Source MD toolkits such as LAMMPS and Gromacs
  • Experience with semi-empirical, Quantum, and QM-MM simulation methods
  • Expertise in polymers and soft matter simulations
  • Familiarity with fitting and utilizing classical and machine learned force fields
  • Experience working with coarse grained models and mutli-scale simulations
  • Experience in simulating nanoscale and mesoscale phenomena
  • Ability to automate processes for high-throughput studies
  • Proficiency in applying molecular dynamics simulations for analyzing material properties, including defects and interface interactions
  • Hands-on in Python for scripting, data analysis, toolset or library development
  • Experience working with modern HPC and cloud environments


Desirable Skills


  • Experience working on active materials, catalysis, and solid-state chemistry
  • Experience in enhanced sampling molecular dynamics simulations, free energy calculation methods, quantum mechanics, and/or structural modeling
  • Broad understanding of intersection between AI and computational simulations and curiosity to build tooling around the same
  • Experience with cheminformatics and related libraries like RDKit, PyMAtgen
  • Experience with using Linux based high performance computing systems
  • Experience in developing and maintaining internal software, including the creation of well documented user-friendly tools


Bonus Points


  • Deep domain expertise in one or more of the following areas
  • Protein Simulations
  • Soft Matter Simulations
  • Computational Drug Development pipelines
  • Polymer Simulations
  • Structural Biology
  • Understanding about Quantum Computing and Quantum Algorithms for Chemistry, Generative AI models for chemistry
  • Experience with building machine/deep learning models with at least one common framework such as PyTorch, Tensorflow, or JAX; exposure to data orchestration and workflow engines like Airflow, Kubeflow, Flyte, or Dagster
  • Experience with structured Software development, Docker, Cloud Computing
  • Experience managing/operating SLURM environment


Job Responsibilities



  • Take ownership of client facing projects, development of Proof of Concepts, and scale it to production-ready solutions for large scale deployments
  • Translate scientific algorithms techniques and insights into commercial applications and drive measurable business outcomes
  • Participate in product roadmapping and assisting developer teams to build impactful AI-for-Science products
  • Contribute to IP generation through Scientific publications, Patents, or software contributions



We are looking for the right teammate with a shared vision and a passion to build really impactful technology. If you feel that you fit most of our requirements but not all, please don't hesitate to apply


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