Please see the available positions listed below and apply using the appropriate form provided with each job description. For any additional information, contact info@openforcefield.org.

Quantum chemistry postdoc or staff scientist

The Open Force Field Initiative is seeking a talented postdoctoral fellow or staff scientist to work on the development of modern toolkits and new methods for building next-generation molecular mechanics force fields. In particular, we are seeking for someone who:

• understands quantum chemistry methods and physical organic chemistry,
• can help us make decisions about how we generate the training sets for our force fields,
• will enjoy doing fitting experiments to explore the best approaches to generate superior new force fields
• is passionate about open source software and open science.

To apply, use this form.

The candidate will help lead our efforts around the use of quantum chemical data in generating OpenFF force fields. This includes the generation, curation and management of quantum chemistry datasets. Our QC data is publicly accessible on the MolSSI QCArchive, which enables computing and storing of quantum chemistry data. It is powered by modular and open source infrastructure, and the candidate would be expected to work closely with scientists working on QCArchive. Depending on the candidate’s interests, the position could also potentially include contributions to QCArchive infrastructure development and maintenance. We also expect the candidate to assist with force field optimization processes and benchmarking studies, perform scientific studies to inform future decisions in force field development, and of course, work together with the rest of our team to iteratively improve our force fields and infrastructure. The candidate will have a reasonable amount of independence in their work, especially in their core area of expertise, although a certain level of coordination is required in this collaborative project.

Many aspects of this position can be tailored around the candidate’s expertise and ambitions and we would encourage everyone excited about applications of quantum chemistry, force field development and open science to apply!

About us: We are a distributed team of PhD students, postdocs and software scientists led by 5 academic PIs – Mike Gilson, David Mobley, Lee-Ping Wang, Michael Shirts, and John Chodera, with more direct leadership from technical lead Jeff Wagner (OMSF) and science lead Lily Wang (OMSF). The effort has been primarily funded by the Open Force Field Consortium and an NIH grant focused on development of accurate biomolecular force fields. The Open Force Field Consortium is an alliance of pharmaceutical and biotech companies aiming to advance the state of force fields for biomolecular simulation and design through an open collaborative effort. In our organization, the postdocs and PhD students do research and exploratory work using our tools/data, while a team of software and staff scientists (holding PhDs in biomolecular research) work on taking new innovations to production level via high quality professional software and force fields.

The Open Force Field Initiative is built on principles of open source, open data, and open science. We aim to publish frequently and openly and a sample of existing publications can be found here. All of our software is released under permissive licenses and we try to share all data produced in our efforts. We also release frequent scientific updates on our website and on GitHub, and we have yearly meetings with our pharma partners to give updates on our progress. In addition to this and other events, the OpenFF Initiative provides access to a large network of young and established scientists in computational chemistry from academia and industry, offering access to both academic and industry career paths. Supporting all team members in achieving their career goals is taken seriously by all OpenFF PIs.

Location and employer The candidate will be employed by the Open Molecular Software Foundation (OMSF, see https://omsf.io), a 501(c)(3) nonprofit organization which hosts OpenFF and several other open source projects in the molecular modeling space, including Open Free Energy, OpenFold, and WESTPA, among others. OMSF is a fully remote organization, so employees can be located essentially anywhere in the world. However, if you prefer working in a physical office, that may also be possible, as we have relationships with a number of potential host institutions where a Visiting Scientist appointment (or similar) may be possible.

The relationship with OMSF also creates potential opportunities for career development and mobility, e.g. other OMSF employees sometimes divide effort across different OSS projects under our umbrella, or move between projects as the funding environment changes. This also leverages the considerable synergies and shared opportunities across projects.

Appointment duration The initial appointment will be for one year, with the potential for extension to multiple years to focus on other aspects of force field science and engineering.

Desired qualifications

• Experience with theory and application of quantum chemistry methods (DFT/semiempirical/wavefunction based methods)
• Comfortable with the Python programming language
• Exposure to modern open source software development practices (GitHub, unit tests, continuous integration)
• Good multidisciplinary teamwork and communication skills
• Experience with popular quantum chemistry packages (e.g. Psi4, Qchem, Orca, Gamess, or similar)
• Understanding of the fundamentals of classical molecular mechanics and molecular dynamics

Bonus qualifications (nice to have, but not required!)

• Experience with force field parameter fitting for small organic molecules
• Experience with cheminformatics or computer-aided drug discovery
• Knowledge of physical organic chemistry
• Experience with high-performance computing clusters and/or cloud computing
• Experience with Psi4 suite
• Experience with the open-source GPU-accelerated molecular simulation Python library OpenMM
• Experience with probabilistic programming languages (e.g. PyMC, TensorFlow Probability, Pyro) and/or machine learning frameworks like TensorFlow or PyTorch
• Experience with databases and distributed computing

Please apply via this Google Form.

Expression of interest

If you are interested in working with the OpenFF Initiative, but there is no job opening that matches your skills at the moment, please fill out the form linked below to express your interest in the future positions. All applications sent here will be reviewed on a monthly basis. If you are applying for an advertised position, please use the appropriate form linked in the job description ad. If your experience and skills will match any future openings, we’ll reach out to you to arrange next steps. Contact info@openforcefield.org if you have any questions.

Express your interest using this application form.