Schedule

Day 1 - 09 March 2023

Arrival, Check-in & Registration: 14:30 - 17:00

17:15 - 17:30

Welcome & Opening Remarks - U. Deva Priyakumar

Session Chair: Debasis Koner, IIT Hyderabad & Brijesh Kumar Mishra, Krea Univ

17:30 - 18:30

Poster Flash Talks (5 mins per poster)

18:30 - 20:15

Posters

20:15 - 21:00

Dinner

Hackathon: 21:00 to 23:59

Session Chairs: Raghunathan Ramakrishnan (TIFR Hyd), Girish Varma & Prabhakar Bhimalapuram (IIIT Hyd)

Day 2 - 10 March 2023

8:00 - 8:45

Breakfast

Session Chair: Anoop A, IIT Kharagpur & S P Raja Singh, Kamaraj College

9:00 - 9:30

Machine Learning in Chemical Dynamics

U. Lourderaj, NISER-Bhubaneshwar

9:30 - 10:00

Machine Learning Methods for Inter-atomic Potentials and Kinetic Energy Functionals

Satya S. Bulusu, IIT-Indore

10:00 - 10:30

Quantum Chemistry Big Data: Trends and Challenges

Raghunathan Ramakrishnan, TIFR-Hyderabad

10:30 - 11:00

Building Robust Machine Learning Models to Estimate Shear Viscosity of Liquids

Avula Nikhil, JNCASR-Bangalore

11:00 - 11:30

Break

Session Chair: Suman Chakrabarty, SNBNCBS Kolkata

11:30 - 12:00

Testing ML-derived Collective Variables from the Experimental Perspective

Neelanjana Sengupta, IISER-Kolkata

12:00 - 12:30

Building a High Throughput AI and Physics-based Drug Screening Platform and its Application in Drug Designing

Sudip Roy, PreScience

12:30 - 13:00

Molecular Property Diagnostic Suite - Open Source Web Portals for Drug Discovery

Hridoy Jyoti Mahanta, CSIR-NEIST, Jorhat

13:00 - 14:30

Lunch

14:30 - 17:30

Open Discussions & Sight Seeing

Session Chair: Amit Kumar Paul, NIT-Meghalaya

18:00 - 18:30

Machine Learning based Protein-Ligand Binding Affinity Predictors: Latent Biases and Synthetic Datasets

Divya Nayar, IIT-Delhi

18:30 - 19:00

Prediction of Domain Swapping at Genome Level using Machine Learning Methods

R. Sowdhamini, NCBS

19:00 - 20:15

Poster Session

20:15 - 9:00

Dinner

Hackathon: 21:00 to 23:59

Session Chairs: Raghunathan Ramakrishnan (TIFR Hyd), Girish Varma & Prabhakar Bhimalapuram (IIIT Hyd)

Day 3 - 11 March 2023

8:00 - 8:45

Breakfast

Session Chair: Debarka Sengupta, IIIT-Delhi & S Sivakumar, MKU

9:00 - 9:30

Identification of different protein conformations using Machine Learning Models

Neha, CSIR-IGIB

9:30 - 10:00

Generative Models and Applications in Science

Girish Varma, IIIT-Hyderabad

10:00 - 10:30

Approach de novo drug design using a combination of physics-based and machine learning algorithms

Arnab Mukherjee, IISER-Pune

10:30 - 11:00

Generative schemes for drug design with shape captioning

Prabhakar Bhimalapuram, IIIT-Hyderabad

11:00 - 11:30

Break

Session Chair: Selvaraman Nagamani, CSIR-NEIST Jorhat

11:30 - 12:00

AI based virtual screening and lead compounds design for accelerating drug discovery projects

N. Arul Murugan, IIIT-Delhi

12:00 - 12:30

Sex, Suicide or Survival: A decision governs by endogenous sterols

Gaurav Ahuja, IIIT-Delhi

12:30 - 13:00

Talk by Rittal

Rittal

13:00 - 14:30

Lunch

14:30 - 17:30

Open Discussions & Sight Seeing

Session Chair: Ramasamy Subbiah, Madurai Kamaraj University

18:00 - 18:30

Machine Learning the quantum chemical wavefunction

Debashree Ghosh, IACS Kolkata

18:30 - 19:00

Accelerating the solutions of multivariate non linear equations with machine learning

Rahul Maitra, IIT Bombay

19:00 - 19:30

Hackathon Team Presentations (3 slides - 3 minutes)

9 Teams

19:30 onwards

Conference Dinner

Day 4 - 12 March 2023

8:00 - 8:45

Breakfast

Session Chair: Girish Verma, IIIT Hyderabad

9:00 - 9:30

ML for Science, and Science for ML

U. Deva Priyakumar, IIIT-Hyderabad

9:30 - 10:00

Machine Learning of Biological Macromolecular Processes

Jagannath Mondal, TIFR Hyderabad

10:00 - 10:15

Closing & Departure

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