Aayush Gupta, PhD
AI 🤝 CompChem Scientist | EB1A i140 'Einstein' Visa Approved | Drug Discovery | Molecular Modeling | Protein & Materials Innovation | Entrepreneur
Updated 9 months ago
13+
Years Experience
11
Roles
26
Skills
2
Education
About
Aayush is an innovative AI/ML & computational chemistry scientist with over 10 years of combined academic and industrial experience. His research focus is at the nexus of AI, Physics and Chemistry, he seamlessly integrates AI into advanced quantum and classical molecular modeling. He is proficient in machine learning, programming, and data science, and is well- versed with AWS, Linux servers, and GPUs. Aayush has a strong background in developing ML-based computational workflows for solving molecular properties and protein-drug modeling. He has consistently displayed entrepreneurial and independent research skills throughout his career. He has a proven track record of publishing as a first author in peer-reviewed journals, showcasing his ability to generate new ideas, develop prototypes, and document his findings. Passionate about learning and innovation, Aayush is committed to pushing “AI for Science” forward.
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Experience (11 roles)
Senior Scientist, Computational Chemistry & AI
- Designed and implemented CompChem tools to review molecules when pushed through synthesis and assays. I developed AI/CompChem tools helped support DeepCure’s $24M funding milestone. - Implemented full-stack molecular dynamics, end-state (ABFE/RBFE) and visualization analysis pipeline from scratch ...
AI Research Scientist (Computational Chemistry)
- Collaborated with the AI-ML team to expedite drug discovery processes by developing hybrid AI/QM/MM methods: physicsml is out https://github.com/Exscientia/physicsml - Facilitated the gap between ML teams and chemists by actively engaging with medicinal chemists to refine AI models based on their ...
Research Internship @ Schrodinger
- Successfully assessed the performance of deep neural network potentials/force-fields (ANI-1) in attaining force-field speed (100x) while achieving DFT accuracy, enabling accurate prediction of small molecule crystal polymorphs. Demonstrated an impressive 98% correlation between DFT and ANI-1 predi...
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Education (2)
University of Illinois Chicago
Aug 2016 - Feb 2022
- Completed an accelerated MS degree in Chemistry (on-the-fly). - Gained extensive expertise in the fields of AI, Chemistry, Biochemistry, and Physics. - Demonstrated a stellar track record as a first author, contributing to multiple impactful publications, showcasing strong research capabilities. - Honored as a two-time recipient of the Chancellor’s Student Service Award. - Successfully organized engaging workshops, events, and meetups to foster collaboration and facilitate knowledge sharing among scientific enthusiasts.
Institute Of Chemical Technology
Aug 2012 - May 2016
- Successfully published a first-author paper in a prestigious peer-reviewed journal. - Strengthened my engineering skills through rigorous coursework. - Gained invaluable firsthand experience in the realm of research.
Skills (26)
Certifications (2)▼
Theoretical Chemistry Workshop
Indian National Science Academy - INSA
Honored Listee
Marquis Who's Who
Publications (4)▼
Machine Learning-Enabled Pipeline for Large-Scale Virtual Drug Screening
Journal of Chemical Information and Modeling · Aug 17, 2021
Profiling SARS-CoV-2 Main Protease (MPRO) Binding to Repurposed Drugs Using Molecular Dynamics Simulations in Classical and Neural Network-Trained Force Fields
ACS Combinatorial Science · Oct 29, 2020
Artificial Intelligence Guided Conformational Mining of Intrinsically Disordered Proteins
Nature Communications Biology · Jun 20, 2022
Unexpected Bending in Monolayered Silicene: A Density Functional Theoretical Approach
Journal of Computational and Theoretical Chemistry; Elsevier · Nov 7, 2016
Languages (2)▼
Volunteer Experience (3)▼
Organizer - Biophysics Networking Event at Chicago
Biophysical Society
Sep 2019 · 1 mo
Mentor at Science Club
CurrentNorthwestern University
Sep 2018 - Present · 6 yrs 11 mos
Panelist at Graduate School Reality Check & Science Coach
CurrentAmerican Chemical Society
Apr 2017 - Present · 8 yrs 4 mos
Honors & Awards (3)▼
Chancellor’s Student Service Award
Issued by University of Illinois at Chicago · Mar 2020
Associated with University of Illinois Chicago The Chancellor’s Student Service Award (CSSA) honors students who have made an outstanding contribution to the University through campus and community service. Honoring outstanding students
Students Presenter Award
Issued by Graduate College · Apr 2017
Associated with University of Illinois Chicago
Project 5-100 - Scholarship
Issued by Ministry of Education and Science, Russian Federation · May 2015
Associated with Moscow Institute of Physics and Technology (State University) - MIPT, Phystech
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