Courses

Machine Learning for Chemistry and Drug Design

With AI/ML revolutionizing the field of Sciences, there is an increasing need for professionals having knowledge in both the domains. iHub-Data in collaboration with IIIT-H is offering a unique course on “Machine Learning for Chemistry and Drug Design”, with an emphasis on drug discovery. The course features theoretical lectures by eminent faculty from the fields of Computer Science and Natural Sciences. It also includes a programming tutorial component to help develop practical skills. The course is ideally suited for students and researchers who may want to develop interdisciplinary skills in solving computationally intensive problems involving natural sciences.

Who can participate?

  • Students, Researchers, Professionals with background in sciences who wish to understand methods of AI/ML in chemistry and biology.
  • Students and professions with background in computer science who wish to understand applications of AI/ML in Sciences.
  • The course is restricted to Indian Nationals
  • As Prerequisites for tutorials : An exposure to any programming language (or a keen interest to learn programming skills) would be highly beneficial.

What does the course offer?

  • Fundamental theoretical and practical concepts in AI/ML and their application for Drug Discovery.
  • Lectures covering topics in both Sciences and AI/ML to help you build a strong theoretical foundation.
  • Hands-on programming tutorial sessions to help you gain practical application abilities.

What is the qualifying criteria?

  • The course is open to students, researchers and working professionals willing to build theoretical and practical foundations for applications of AI in drug discovery.
  • Participants are expected to have basic programming experience in any of the languages. Prior experience in Python is recommended.
  • Background in Mathematics (up to class 12) is deemed necessary.

Course Outcomes

  • Acquire knowledge of modern machine learning and deep learning methods.
  • Understand important problems in drug discovery that AI can address.
  • Get hands on experience on using various tools, libraries (such as Python, Pytorch, Scikit learn, numpy, pandas) for various machine learning and deep learning methods.
  • At the end of this course, you would acquire the ability to approach novel problems in Science with AI/ML.

What makes this program unique?

  • One of its kind, 12-week certificate program, offered in collaboration with IIIT-H faculty, with a strong emphasis on applications of AI/ML in drug discovery.
  • Learn from India’s finest researchers and eminent faculty in both of CS and Sciences.
  • Internships/Research opportunities for top performing Master’s, Ph.D students.
  • Opportunity to collaborate with ML experts in your project/thesis.

Course Format

  • 90-minute weekly lectures by faculty to teach fundamental theoretical concepts.
  • 150-minute weekly hands-on programming tutorial sessions to help gain practical experience.
  • Weekly/Bi-weekly assignments to help explore beyond tutorial sessions.
  • Regular feedback on assignments.
  • Weekly office-hours with Teaching Assistants for one-on-one interaction and doubt clearance.

Course Fees

  • The participation fee for this 12-week course is Rs 7,500 (for UG and Masters students), Rs 15,000 (for Ph.D students), Rs 20,000 (for Professors) and Rs 30,000 (for industry professionals).
  • Female UG students can avail the course at a 30% waiver at Rs. 5250/-
  • Partial waivers are available for students from underrepresented communities on a need/merit basis. Partial waivers may also be available for select Ph.D students without funding. Send an email to contact.ml4chem@ihub-data.iiit.ac.in for consideration.

To participate, please fill up the Registration form. After registration, please proceed to Payment

Last Date for Registration : 14 March 2022

Date of First Lecture : 16 March 2022

Instructors

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

Course Content

    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.

Tutorial Content

    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.

Queries ?

    contact.ml4chem@ihub-data.iiit.ac.in

Participants

Abhijit PatraKetkar Uttara YogeshSaket Kumar
Aditi PradhanKoka Prabhu SathwikSandeep Nagar
Aditi SinghKomal YadavSandip Giri
Aditya TripathiKorlepara Divya BharathiSangram Keshari Patro
Agnibha NandiKoushik KasavajhalaSanika Joshi
Ajay ManaithiyaKrishna Chandra MardiSanjana Pandey
Akash DeepKrishnendu SinhaSatyendra Rajput
Akshat SharmaLakshmi Devi VoletiSayan Dutta
Ananya SinghalM VanithaShaik Salma Sony
Aniruddha SealM. Lakshmi PrabhaShaurya Anand
Anish GomatamManasmit JenaShayandeep Bhaumik
Anju CyriacManender YadavSheeba Malik
Anoushka SachdevaManila BoipaiShivam Pandit
Anshika DhimanMaturi RenukaShivam Rawat
Ashashree SahooMckenna BuckleyShivam Sharma
Ashish KumarMegha HadaShreyansh Shukla
Ashish MeenaMitul BhaleraoShriraj Hegde
Ashutosh BhuyanMohammad ShuebShrishti Barethiya
Ashwini BabuMohit VirdiShriya Rajan Deshpande
Athira C AMuhseenShruti Jeurkar
Avik DasNaman MishraShubham Sharma
Avinash GargNeelima P VShweta Kumari
Bodhayan BiswasNikhil KumarSibasankar Panigrahy
Boyli GhoshOshiya R ASiddharth Sankar Dutta
Catherine GhoshPallavi VanjariSoham Choudhuri
Chandan Kumar DasParitosh SinghSoumya Shaswati Sahu
Chandra Chowdhury SarkarPartha MondalSrinivas Hotha
Chandrashekhar IyyerParulSubhojit
Choudhary Bharat SwaroopramPrachi ChauhanSuyash Gupta
Desu Surya Sai TejaPradeep Kumar PalSwapan Ghosh
Dibyendu MaityPrasad K MohiteSwarnawa Mitra
Dishan DasPraseetha PrakashSwati Sudipta Sahoo
Dr. Moumita MajumderPrashant KumarTanaya Dutta
Dulari Hakamuwa LekamlagePrateek MalhotraTanveer Tadavi
Durgeshwari RathorePrathit ChatterjeeTharun Chand
Gangarapu KiranPreeti ChauhanU. Divya Madhuri
Gaurav AgarwalPrem Sai Balaji PeddineniUday Sankar M
Gaurav DahiyaPrithwitosh DeyUdit Srivastava
Harkishan DuaPriyanshu SinghUtsav Dey Sarkar
Harsha Satya VardhanRahul HoodaVaidehi Yuvraj Rathod
Himaja DevarakondaRajith K RavindrenVajiha Hussain
Hrithik GudapatiRakesh SrivastavaVasavi C.S
Indraneel DhavaleReenaVatsal Trivedi
Jadhav Ganesh RadhakisanRifat HashimVenkata Sai Sreyas Adury
Jay SonekarRishabh VermaVidit Agarwal
Jayashree BiswalRituparna RoyVidya Sagar Jerra
Jeni Anna MathewRohan KumarVikram Sunil Gaikwad
John C SunilRohit ModeeVishal
Jovan Jose K VRoja.EVishal Kaleeswaran
Kalavadia MalayRupesh ChikhaleVishal Kumar
Kameshwar PrasadRushikesh KaleVishnupriya Bhakthavatsalam
Karthik NayakS.I Aadharsh RajViswanadh Kanamarlapudi
Karuna Anna SajeevanSaalim Hassan RazaYashraj
Kesana VeekshithaSaikat DhibarYenugu Nikhil
Kethavath VenkateshSaikat Dutta ChowdhuryYogesh Vishnu Sutar
Zachariah Schuurs