PeopleofSuperintelligence

Researcher

Agastya Bhati

Agastya Bhati is a computational biomedicine researcher who combines artificial intelligence with physics-based simulation to accelerate drug discovery. He completed a Chemical Sciences BS-MS at IISER Mohali in 2014 and a computational biomedicine PhD at University College London in 2018. His work includes FabSim, which he coauthored in 2015, and AI-enabled COVID-19 drug-discovery papers he coauthored in 2020 and 2021. He coauthored TIES 2.0 in 2023, an open-source builder for relative binding free-energy calculations. As of October 2026, he is an assistant professor at IIT Madras’s Wadhwani School of Data Science and AI, where he leads IMPECCABLE.

Links
Website and Google Scholar

Timeline

  1. 2014

    Chemical sciences at IISER Mohali

    He completes a BS-MS in Chemical Sciences at IISER Mohali in 2014.

  2. 2014–2018

    A UCL doctorate in biomedicine

    He moves to UCL for a PhD in computational biomedicine and develops ensemble-simulation methods for protein-ligand binding affinity. He completes the doctorate in 2018 after using enhanced sampling methods.

  3. 2015

    FabSim automates research computing

    In 2015, he coauthors FabSim, a toolkit that automates computational tasks across HPC and distributed resources.

  4. 2020

    AI infrastructure for COVID drugs

    In 2020, he coauthors Scalable HPC and AI Infrastructure for COVID-19 Therapeutics, a paper that combines AI with simulation-based methods for drug discovery.

  5. 2021

    Hybrid methods for pandemic drug discovery

    In 2021, he coauthors Pandemic Drugs at Pandemic Speed, a paper on an HPC workflow that joins machine-learning methods with physics-based approaches. The work tests the workflow on inhibitors for four COVID-19 target proteins.

  6. 2023

    TIES 2.0 for free-energy calculations

    In 2023, he coauthors TIES 2.0, an open-source builder and web portal for relative binding free-energy calculations.

  7. By 2026

    Consulting and UCL postdoctoral research

    After completing his PhD in 2018, he works for well over a year as a scientific consultant and researcher at CBK Sci Con Ltd in the UK. He then joins UCL’s Department of Chemistry as a postdoctoral researcher in drug discovery and healthcare.

  8. As of October 2026

    Assistant professor at IIT Madras

    As of October 2026, he is an assistant professor at the Wadhwani School of Data Science and AI, IIT Madras. He leads development of IMPECCABLE, a workflow that combines physics-based methods with AI for drug discovery.

Career

  1. NowIIT MadrasAssistant professor
  2. CBK Sci Con LtdScientific consultant and researcher
  3. University College LondonPostdoctoral researcher

Education

  1. 2018University College LondonPhD
  2. 2014Indian Institute of Science Education and Research MohaliBS-MS in Chemical Sciences

From the biography.

  1. The United States employs an estimated 48% of people shaping AIIncludes IIT Madras. We estimate where the people shaping AI work today, how universities, companies and research institutes split across countries, and how country shares have changed since the 1960s.
  2. More people shaping AI studied at Massachusetts Institute of Technology than at any other institutionIncludes IIT Madras. We estimate where the people shaping AI studied and where their careers led. Massachusetts Institute of Technology leads with 467 former students, including 291 recorded doctorates.
  3. The company share of AI researchers’ top papers was 31% in 2020–2024 and 8% in 1970–1974Includes IIT Madras. We estimate where the people shaping AI worked when their most-cited papers appeared: the company share was 31% in 2020–2024 and 8% in 1970–1974, and Google led all organizations in 2020–2024.
  4. Google has the highest combined h-index among AI organizationsIncludes IIT Madras. We estimate that Google holds the highest combined h-index at 8,016, while universities account for 73% of the deduplicated total across AI organizations.

Sources and credits

Photo: We have no published photo of Agastya Bhati yet. Send us a free-licensed photo.

  1. Agastya Bhati | Wadhwani School of Data Science and Artificial Intelligence wsai.iitm.ac.in. Checked 20 October 2026.
  2. FabSim: facilitating computational research through automation on large-scale and distributed e-infrastructures arxiv.org. Checked 20 October 2026.
  3. Scalable HPC and AI Infrastructure for COVID-19 Therapeutics arxiv.org. Checked 20 October 2026.
  4. Pandemic Drugs at Pandemic Speed: Infrastructure for Accelerating COVID-19 Drug Discovery with Hybrid Machine Learning- and Physics-based Simulations on High Performance Computers arxiv.org. Checked 20 October 2026.
  5. Agastya Bhati csauthors.net. Checked 20 October 2026.