Mehrad Ansari

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Teaching computers how to do science.

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Education

Degrees

Chemical Engineering, Ph.D. University of Rochester
Chemical Engineering, M.Sc. University of Rochester
Environmental Engineering, M.Sc. Missouri S&T
Chemical Engineering, B.Sc. University of Tehran

Languages & Tools

Python JavaScript MATLAB HTML5 CSS Bash PyTorch TensorFlow PyTorch Scikit-learn LangChain Hugging Face React Node.js Git

Skills

Agentic Workflows Deep Learning Large Language Models Bayesian Optimization Molecular Dynamics Computational Fluid Dynamics AWS Lambda Labs Kubernetes Docker HPC / SLURM CI/CD REST APIs Data Engineering

Awards

2024
3rd Place Radical AI Winner. LLM Hackathon for Materials and Chemistry
2024
2nd Place Winner. Bayesian Optimization Hackathon for Chemistry and Materials
2023
Acceleration Consortium Research Fellowship
2022
1st Place Winner. Battery Informatics & ML Competition, MRS
2021
Kwang-Yu and Lee-Chien Wang Fellowship
2020
Earl W. Costich Fellowship
2017
Mike Alizadeh Scholarship
2014
University of Sharif Computer-Aided Chemical Engineering Contest
Wait There's More!

Work

Senior Scientist

Lila Sciences
Boston, MA
June 2025 - Present

Staff Scientist

Acceleration Consortium
Toronto, ON
(June 2023 - June 2025)

Research Assistant

University of Rochester
Rochester, NY
(Jan 2019 - May 2023)

Energy & Materials Research Engineer

Toyota Research Institute
Los Altos, CA
(May 2022 - March 2023)

Lead CFD Analyst

Missouri S&T Solar Car Design Team
Rolla, MO
(2016 - 2018)

Research Assistant

Missouri S&T
Rolla, MO
(2016 - 2018)

Manufacturing Process Modeling Intern

Goodyear Tire & Rubber Co.
Akron, OH
(May - Dec 2017)

Engineering Intern

Emden-Leer University of Applied Sciences
Emden, Germany
(July - Sep 2014)

Boring, show me some cool apps!

Scientific Software

dZiner
dZiner: Agentic framework for closed/human-in-the-loop rational inervse design of materials (NeurIPS 2024 Spotlight).
Heisenberg
Chemistry-informed AI agent within Slack API.
EUNOMIA
Chemist AI agent for developing materials datasets from scientific literature with natural language prompts.
Decode-elm
Answer scientific questions from pre-print servers using Langchain and OpenAI.
Bye-Cycle
Automated deep learning framework for early prediction of degradation of batteries with unknown cycling histories.
PEPTIDE.BIO
Edge-computing sequence-based prediction of peptide properties using recurrent neural networks.
HOOMD-TF
Plugin with TensorFlow GPU-accelerated operations combined with HOOMD-Blue molecular dynamics simulation engine.
MaxEnt
Python implementation of Maximum Entropy principle for simulation-based inference (NeurIPS 2020).
py0
Python implementation of compartmental disease modeling.
alcfd
Automated workflow in CFD modeling combined with active-learning and symbolic regression.
Real-time HPC Monitoring
Web-based app for real-time monitoring of CPU resources in SLRUM using a Raspberry Pi.
Gelator Transparency Predictor (GTP)
Web-based app for predicting transparency of cationic and anionic peptide-based gelators using kernel ridge regression.
Let's see some interesting projects!

Projects

Inverse Design of Materials with AI Agents
A Chemistry-informed AI agent for designing materials with desired properties.
Agent-based learning of chemical datasets
Using an AI agent with a large language model at its core, we can create chemical datasets and predict properties of new materials.
Where did Covid-19 start in the state of New York?
Using data from CSSE at John Hopkins University, we infer the source of Covid-19 outbreak in the State of New York.
Decode-Elm
Answer scientific questions from pre-print servers using Langchain and OpenAI.
Learning Peptide Properties with Positive Examples Only
Using sequential information and only positive examples, we predict peptide properties.
Computational Fluid Dynamics Analysis of Microfluidics
Numerical modeling of spontaneous capillary-driven flow in open microchannels using adaptive mesh refinement.
Finite Difference Analysis of Shallow Water Dynamics
Numerical modeling of shallow water equations using different temporal and spatial discretizations in Python.
Aerodynamic Design Optimization of Solar Car
3D wind tunnel simulation of a solar car to study drag force and drag coefficient.
Here's something fun!

Fun Stuff

Mt. Damavand's Peak
(5,671 m)
Lake Ontario
Mt. Seechal
Maranjab Desert

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