Poster Presentation at CTTC-2024
26th to 28th September 2024
Harsha Satyavardhan Vasamsetti presented a poster at Current Trends in Theoreticals Chemistry (CTTC-2024) at BARC on "Generative Artificial Intelligence in Molecular Science Research"
AIiH 2024
4th to 6th September 2024
Prof. U. Deva Priyakumar presented the paper "GraphDDI: Graph Neural Network for Prediction of Drug-Drug Interaction" at the International Conference on AI in Healthcare (AIiH 2024) hosted at the Bay Campus of Swansea University
Talk by Dr. Lourderaj Upakarasamy
9th August 2024
Dr. Upakarasamy Lourderaj, Associate Professor at NISER, Bhubaneswar visited. During his visit, he gave a talk “Mechanisms and Dynamics of Chemical Reactions: Beyond the Transition State”
Soft Matter Meeting, IIT-Hyderabad
26th July, 2024
Dr. Prathit Chatterjee discussed the approach towards developing protein-ligand binding affinity datasets that take into account the dynamic interactions of these complexes. He uses these datasets to train ML models that could potentially aid in drug discovery.
Talk by Prof. Masahiro Ehara
25th July 2024
Dr. Masahiro Ehara, Professor at the Institute for Molecular Sciences visited our campus on Thursday, 25th July 2024. During his visit, he gave a talk on “Nanocluster and Heterogenous Catalysts: Interplay between Theory and Experiment”
TechForward Research Seminar Series @ ISB
21st July, 2024
At the TechForward Research Series (Computing Science and Healthcare), Prof. Deva presented on the recent developments of AI in drug discovery, focusing on how the challenges can be mitigated on the data-driven approaches, coupled with molecular level understanding of biomolecular systems. Dr. Sujoy Kar of Apollo Hospitals also presented the perspectives of AI in clinical trials and diagnosis. The talk was initiated jointly by T-Hub of IIIT-H, and I-Venture of Indian School of Business (ISB) to bring together, academia, industry and entrepreneurs.
ISBI 2024
27th to 30th May 2024
Mr. Abhiroop Talasila presented a paper "Self-Supervised Modality-Agnostic Pre-Training of Swin transformers" at ISBI 2024 held at Athens, Greece.
Talk by Dr. Divya Nayar
28th March 2024
Dr. Divya Nayar, Assistant Professor in Department of Material Sciences and Engineering at Indian Institute of Technology, Delhi visited our lab. During her visit, she gave a talk on “Living Cell Soup: Biomolecular Self-Assembly to Nanomaterial Design.”
MD@60
26th - 29th February 2024
MD@60 was held at Jawaharlal Nehru Centre for Advanced Scientific Research, Bengaluru from 26th to 29th February 2024. At the event, Mr. Vishal Kumar presented on "Benchmarking Different Force Field-Water Model Combinations in Reproducing Accurate IDPs Ensembles.
Dr. Prathit Chatterjee presented on PLAS2OK and AI3 Datasets: Towards World's Largest Protein-Ligand Binding Affinity Dataset".
Prof. Deva gave a talk on "Biases in machine learning of protein-ligand binding affinities: can data from MD simulations help?"
Talk by Dr. Peter Coveney
9th February 2024
Dr. Peter Coveney, Professor in Physical Chemistry, Department of Chemistry, University College London will be visited our campus. He gave a talk on "Digital Twins: The Virtual Future of Medicine"
ML4Science 2024
1st - 4th February 2024
ML4Science 2024 was held at Gokulam Grand, Thiruvananthapuram. Members of the D4 team, Ms. Ananya Pandey and Mr. Prakul Agrawal presented posters.
Ananya presented on PLAS2OK and AI3 Datasets: Towards World's Largest Protein-Ligand Binding Affinity Dataset" and Prakul presented on "Deep Learning and Molecular Dynamics Trajectories for Accurate Prediction of Protein-Ligand Binding Affinities". Prof. Deva gave a talk on "Molecule Generation and Geometry Optimization using Reinforcement Learning"
Talk by Dr. N. Prakash Prabhu
20th November 2023
N. Prakash Prabhu, Associate Professor in Department of Biotechnology & Bioinformatics, School of Life Sciences, University of Hyderabad visited our campus. He gave a talk on "Pathway(s) of extreme conformational changes in an intrinsically disorder protein: an analysis with a jigsaw-puzzle approach"
Talk by Dr. G. Narahari Sastry
30th October 2023
Dr. Nahari Sastry, Director, CSIR - North East Institue of Science and Technology, Jorhat visited us. He gave a talk on "Evolution of Computer - Aided Drug Design"
Prof. Masahiro Ehara's visit
18th October 2023
Prof. Masahiro Ehara from Research Center for Computational Science, Institute of Molecular Science, Okazaki, Japan, visited the lab. During the visit he gave talk on "Photofunctions of Complex Systems and Nanoclu sters Focusing on Inverse Design Approach". the students and researchers in the lab also presented the current work done in the lab
Talk by Dr. Himanshu Joshi
9th October 2023
Dr. Himanshu Joshi, , Assistant Professor, Department of Biotechnology, IIT Hyderabad visited our campus and gave a talk on Imaging biomimetic systems at nanoscale using a "computational microscope".
ML4SCIENCE 2023
9th - 12th March 2023
IHub-Data, IIIT-Hyderabad, TIFR Hyderabad and Madurai Kamaraj University held a three-day conference on Machine Learning for Molecular Sciences from 9th March 2023 to 12th March 2023 at Germanus Springs, Kodaikanal. The meeting was held to discuss the applications of Modern Machine Learning methods in the general area of molecular sciences. Faculty and scientists from premier institutes across the country participated in the event to present their efforts and have discussions on the work done in the area.
