News and Events

Valediction of MLDD Course

iHub-Data in collaboration with IIIT-H offered a unique course on “Machine Learning for Chemistry and Drug Design”, with an emphasis on drug discovery. The course featured theoretical lectures by eminent faculty from the fields of Computer Science and Natural Sciences. It also included programming tutorial component to help develop practical skills. The course was designed for students and researchers who wanted to develop interdisciplinary skills in solving computationally intensive problems involving natural sciences. The topics covered included

  • Introduction to the course Introduction to Machine Learning (Part 1)
  • Introduction to Machine Learning (Part 2)
  • Machine Learning for Chemistry
  • Molecular feature vectors
  • Introduction to Deep Learning
  • Deep Learning – 2
  • Deep Learning – 3
  • Introduction to RL and molecular generation
  • Deep Learning Chemistry. – Case studies
  • Introduction to Autoencoders;
  • Autoencoders for chemistry.
  • Introduction to molecular graphs and deep learning on Graphs.
  • Closing notes and Discussion.

Lecture sessions were anchored by

  • Prof. Deva Priyakumar, IIIT Hyderabad
  • Prof. C. V. Jawahar, IIIT Hyderabad
  • Prof. Bapi Raju, IIIT Hyderabad
  • Prof. Girish Verma, IIIT Hyderabad
  • Dr. Maitreya Maity, IHub-Data
  • Dr. Charu Sharma, IIIT Hyderabad

The tutorial content included

  • Introduction to Python and Programming refresher.
  • Using libraries in Python(numpy, pandas, matplotlib) and EDA.
  • Building ML workflows with Scikit learn and Python.
  • Using Scikit learn for applications in chemistry.
  • Building molecular feature vectors in Python.
  • Introduction to Pytorch and pytorch for chemistry.
  • Pytorch for specific chemistry tasks.
  • Building CNNs and RNNs for chemistry tasks.
  • Graph Neural Networks in Pytorch.
  • Molecule generation with Python and RL.
  • Autoencoders with Pytorch and applications to chemistry.
  • Building a complete drug discovery pipeline using Pytorch

Teaching Support Team

  • Arihanth Srikar Tadanki
  • Devata Sriram
  • Animesh Sinha
  • S Bhuvanesh
  • Akshit Garg
  • Kankala Ganesh Chandan
  • Vijay Vignesh Venkataramani
  • Sarvesh Mehta
  • Siddhartha Laghuvarapu (Coordinator)

Digital Certificates for Participants (first list)

Coordinator (Logistics Support) : Ms Fathimath Rifna

Panel Discussion: YouTube Link

Program Coordinators:

Siddhartha Laghuvarapu (Teaching Team)

Fathimath Rifna V K (Logistics Support)