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Computational Molecular Sciences – Visiting PhD Scholar Program

Modern Machine Learning methods are becoming mainstay in computational molecular sciences and are shown to provide efficient solutions to long standing problems. However, there is a severe lack of modes by which computational scientists are trained in this trans-disciplinary area. This visiting program aims to provide necessary guidance/mentorship to young researchers in collaboration with their research advisor(s) to take up a problem, solve using modern ML methods, and prepare a final report/publish/patent. This will be a 9-month program from April to December 2023.

Who is eligible?

  • Currently enrolled in PhD program (below 3rd year preferred) in the area of computational molecular science (chemistry, materials, biophysics, bioinformatics, etc.).
  • Willing to work on a problem using machine learning as a primary or one of the tools collaboratively (student and PhD advisor from home institute; a student and a faculty mentor from IIITH).
  • Basic programming skills (any language) – students will be trained to work with Python and PyTorch.

What is covered?

For students:

  • Two round trips from home institute to IIIT Hyderabad by flight/train/bus (up to Rs. 10,000 per trip – shortest path/most economical ticket at the time of booking).
  • IIITH Hostel fees/Food expenses for three months (up to Rs. 10,000 per month).
  • Since we do not pay salary or fellowship and only support travel and local sustenance, students may continue to receive their PhD fellowships in their home institute.
  • Access to Talks/lectures/workshops on ML and ML4Science.
  • Access to Tutorials and Practical sessions on different modern ML algorithms.
  • Expert Mentorship on the ML and ML4Science components.
  • Compute infrastructure (GPU computing) for the ML work.

For the PhD advisors:

  • One round trip from home institute to IIIT Hyderabad by flight/train/bus (shortest path/most economical ticket at the time of booking) at any time during the program.
  • Local hospitality for up to 5 days.

How to apply?

Please follow the link to fill the form and submit the following

(1) A short Statement of Purpose (max. half page)

(2) CV of the student and the PhD advisor

(3) Two-page proposal prepared by the student and the PhD advisor (A4 page single spaced, 12 font, Times New Roman) – write up on the research problem (title, motivation, problem statement, why is ML appropriate for solving this?, dataset, outcomes, references)

(4) In addition to the above, recommendation/consent letter from the PhD advisor should be directly sent to (Few lines each related to capability of the student, consent to be part of the collaboration (IIITH mentor/student to be part of any resulting publication/patent/technical report/..), availability of the student for IIITH visit, availability of the advisor for regular meetings).

Selection criteria:

  • PhD coursework
  • Programming aptitude
  • Research Proposal and defense
  • Any other criteria as decided by the committee


28th Feb 2023: Application Deadline

Application Link Click

Feb 2023: Shortlisting of proposals, proposal defense and selection of finalists

Mar 2023: Announcement of results

Mar-Apr 2023: Online meetings (coding exercises, problem solving, etc.)

Apr 2023: Choose a faculty mentor from IIITH (you may give options from the list of faculty members at IIITH who wants to be part of this – to be provided later)

May-Jun 2023: Two month stay at IIIT Hyderabad during the beginning of the program (lectures/tutorials on ML, weekly meetings on the research problem, weekly reports to PhD advisor and IIITH mentor).

July-Nov 2023: Continue to work on the problem from home Institute (at least 10 hours per week) and bi-weekly meeting with PhD advisor and IIITH mentor.

Dec 2023: One month stay at IIIT Hyderabad to consolidate the results, analysis and preparation of final report (and possibly submit a manuscript).

31 Dec 2023: Submission of final report and final presentation to a larger audience

* All selected students will visit IIITH at the same time so that tutorials/lectures/training session could be conducted together.