Quantum Chemist / Electronic Structure Theorist at a computational drug discovery startup (GTN.ai, London, UK)

https://gtn.ai/Quantum_Chemist.html

What problem can you help us solve?

Bringing a single new medicine to the market costs almost $3bn and takes 15 years. This cost doubles every 9 years.

86% of molecules fail in the clinic due to issues with safety and effectiveness, increasing to 97% for some cancer drugs.

This is a big problem: patients need access to innovative, effective and affordable treatments and it is getting harder and harder to provide this.

Why are we best placed to solve it?

At GTN we combine multidisciplinary expertise, including quantum physics, machine learning and computational/medicinal chemistry, to efficiently design effective medicines computationally. We focus specifically on where the benefits of combining cutting-edge ideas in these different disciplines are most effective to drive true innovation in the field.

We have an outstanding international team, including 9 Ph.D.s, and a world-class board of advisors who are united on a mission to get innovative medicines to patients faster.

GTN is well funded by top-tier investors including Octopus, Pentech and Entrepreneur First, who have backed other amazing tech companies such as Magic Pony, Nutmeg and Zoopla. We have also been recognised in numerous publications including WIRED, TechCrunch, Forbes and the MIT Technology Review.

So what will I do?

We are looking for a computational scientist, who is skilled in manipulating molecular data, and in undertaking molecular modelling and/or quantum chemistry calculations.

We leverage the enormous efforts which have gone into the community and commercially developed electronic structure packages, then programmatically extract and transform these outputs, to feed them into bespoke machine learning models. This requires a working knowledge of quantum mechanics, and how the abstract mathematics relates to a practical output from a calculation in a finite basis set.

Part of our workflow is high-throughput, which requires the use of semi-empirical electronic-structure methods, and automated techniques to both generate the inputs and process the outputs. We are focusing on biochemistry where quantum physics plays a strong role, and therefore requires post-Hartree—Fock methods to accurately represent the electron correlation.

As our Quantum Chemist / Electronic Structure Theorist, you will be helping to set the research direction for the entire company. You will also be:

• Working as part of a multidisciplinary team to build a novel drug design and development pipeline.
• Rapidly experimenting and making decisions based on technical merit.
• Feeding into the design, development and improvement of state of the art machine learning.
• Researching, creating and training cutting-edge deep learning algorithms.
• Prototyping and implementing new feature-extractors and quantum chemistry pipelines, and running these at scale with cloud computing resources.

The position would suit someone with a wide range of interests in electronic structure theory, who is capable of applying this knowledge at scale to a practical application.

What we expect:

Essential:

• PhD or equivalent experience in computational modelling of molecular materials, or similar subject.
• Strong programming skills.
• Working knowledge of high performance / cloud computing.

Desired:

• Knowledge of, and practical experience employing, some of the following simulation and modelling techniques:
  • Standard vacuum electronic structure packages (e.g. NWCHEM, Gaussian, etc.).
  • Semi-empirical electronic structure methods (e.g. Tight Binding, Neglect of Diatomic Differential Overlap).
  • Empirical force-fields and molecular dynamics, particularly with regards to the fitting of force-fields for novel molecules from electronic structure calculations.
• Working knowledge of rational materials design / rational drug design.
• Experience writing code in C++, Python.
• Experience in modern software development (e.g. GitHub, code reviews, unit testing, agile working practices).

We offer:

• Talented, motivated and interesting co-workers.
• Intellectual challenge solving meaningful problems.
• Company share option scheme.
• Employer matched pension scheme
• Competitive salary.
• 25 days holiday (plus bank holidays)
• Flexible working. If you prefer early starts, late finishes or the odd day working from home
• Central London Office (Old Street) with free tea/coffee/beer/fizzy wine and snacks.
• Regular team socials.
• Budget for books/training/conferences.
• Opportunity to contribute to papers and patents