SmartMat 2024
5th to 8th November 2024
The International Conference on Smart Materials and Nanotechnology was held at Chiangmai, Thailand. Prof. Deva gave a talk on "Property Guided Inorganic Molecule Generation".
Physical Chemistry Symposium - 2024
22nd - 25th October 2024
Mr. Pradeep Kumar Pal presented a poster on "Density functional theory investigation of Stability and Reactivity in Au-Cu nanoclusters of type Au_m Cu_n (m+n=13)" at the Physical Chemistry Symposium - 2024 at IIT Bombay.
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 "Property Guided Inorganic Molecule Generation".
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”
ANSCSE 2024
30th July 2024 - 3rd August 2024
Prof. Deva gave a talk at 27 th International Annual Symposium on Computational Science and Engineering (ANSCSE 27) held at Chulalongkorn University, Bangkok, Thailand.
Soft Matter Meeting, IIT-Hyderabad
26th July, 2024
Dr. Prathit Chatterjee discussed the group's approach towards developing protein-ligand binding affinity datasets that take into account the dynamic interactions of these complexes. These datasets are used 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 and Meeting at IMS, Japan
23rd May 2024
Prof. Deva visited the Institute for Molecular Science in the month of May 2024. During his visit, he gave a talk on "Artificial Intelligence for Molecular Science Research".
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.”
ACS Spring 2024
17th March - 21st March 2024
Prof. Deva gave a talk at ACS Spring 2024 held at New Orleans, LA.
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"
Theoretical Chemistry Symposium 2023
7th - 10th December 2023
Dr. Rakesh Srivastava presented a poster on "PLAS 20K and AI3 Datasets: Towards world's largest protein-Ligand Binding Affinity Datasets" at the Theoretical Chemistry Symposium 2023 organized by the Department of Chemistry, IIIT-Madras.
ACS Computers in Chemistry
8th December - 10th December 2023
Prof. Deva gave a talk on "Impact of AI/ML in Healthcare: Screening, Diagnosis and Prognosis" held at Kuala Lumpur, Malaysia.
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".
TACC 2023
4th - 9th September 2023
The TACC 2023 Conference was held at Hokkaido University, Sapporo, Japan. Prof. Deva gave a lecture at the event.
TIPS 2.0
6th - 8th April 2023
Interaction with Dr. Kris Gopalakrishnan, Chairman, Axilor Ventures, Bengaluru, and Chairman Governing Body, NM-ICPS, at TIPS 2.0 held at IIT-Delhi.
Panel Discussion at CATALYST
March 15th 2023
Prof. Deva was a member of the Life Sciences Panel at the CATALYST, Industry Startup Innovation Confluence Edition 2.
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.
MBU@50
23rd - 25th January 2023
MBU@50 was held at Indian Institute of Science, Bangalore. Prof. Deva gave a talk at the event on "Machine Learning of Proteins and Protein-Ligand Interactions".
PACCON 2023
21st - 23rd January 2023
Pure and Applied Chemistry International Conference (PACCON) 2023 was held at Mae Fah Luang University, Chiang Rai, Thailand. Prof. Deva gave a talk on "Molecular Design using Modern Machine Learning Methods" at the event.
DCC22
2nd - 3rd December 2022
Conference on Designing Catalysts on Computers (DCC22) was held at IACS, Kolkata. Prof. Deva gave a talk at the event.
National Conference - Diabetes and Endocrinology Update
July 2022
Idea Clinics hosted the National Conference - Diabetes and Endocrinology Update. Prof. Deva was invited to a panel discussion at the event.
