**Nawaf Alampara** [pvt.nawaf@gmail.com](mailto:pvt.nawaf@gmail.com) **[Homepage](https://n0w0f.github.io/)** | **[Github](https://github.com/n0w0f)** | **[LinkedIn](https://www.linkedin.com/in/nawaf-a-78731612b/)** | **[HuggingFace](https://huggingface.co/n0w0f)** | **[Google Scholar](https://scholar.google.com/citations?user=R7K3xFIAAAAJ&hl=en)** | **[CV as PDF](nawaf_alampara_cv.pdf)** Summary =============================================================================== I am second-year PhD student, working with [Dr. Kevin Maik Jablonka](https://kjablonka.com/). I'm building machine learning systems to speed up scientific research. I love projects that involve both research and building the tooling that enables and accelerates that research. Lately, I’ve been analyzing general-purpose AI models/systems to understand their limitations in scientific applications ( where they fail ) and interpret them to uncover why they fail. My goal is to use these insights to design AI systems that aren’t just impressive on benchmarks but truly impactful for advancing science and research. Research Interests =============================================================================== * Evaluating and interpreting scientific intelligence in AI models * Task adaptation of general-purpose models * AI systems for scientific discovery * Inverse materials design * Generative models for molecules and materials Education =================================================================== Nov 2023 – Present : **PhD Digital Chemistry / ML for Science** :
*Friedrich-Schiller-Universität Jena*, Jena, Germany :
Advisor: [Dr. Kevin Maik Jablonka](https://kjablonka.com/) :
Research Focus: Evaluation and development of foundation models for scientific applications, AI agents for discovery workflows. 2018 – 2020 : **MSc Energy Science** :
*Indian Institute of Technology Bombay*, Mumbai, India :
GPA: 8.55/10.0 :
Thesis: *Defects and Dopants in Cu₂O - A DFT study* (Received highest grade) :
Advisors: [Prof. K R Balasubramaniam](https://www.ese.iitb.ac.in/faculty/balasubramaniam-kavaipatti), [Prof. D Monder](https://www.ese.iitb.ac.in/~dmonder/) 2015 – 2018 : **BSc Physics** :
*Birla Institute of Technology Mesra*, Mesra, India :
GPA: 8.5/10.0 Experience =================================================================== Nov 2023 – Present : **PhD Research Activities** :
*Friedrich-Schiller-Universität Jena*, Jena, Germany :
Jun 2025 – Present : **Google Summer of Code 2025 contributor with DeepMind** :
*DeepMind*, Remote :
: + SciResearchBench: Framework to evaluate the reasoning and scientific research capabilities of Gemini models. Nov 2023 – Apr 2024 : **AI Research Contractor (Part-time)** :
*Stability AI*, Remote :
: + Dataset preparation for domain specific large language foundation model for chemistry. : + Benchmarking foundation models on domain specific tasks. Jun 2021 – Sep 2023 : **Research Engineer** :
*QpiAI Technologies Pvt. Ltd.*, Bangalore, India :
: + Lead the development of QpiVoltaET: A cloud based platform to accelerate the discovery of materials/molecules using accurate and efficient neural network models as an alternative to first principle simulations. : + Implemented end to end pipeline for object detection in high resolution and low resolution images using bare torch vision and pytorch. Worked with clients to implement end-to-end computer vision pipelines for different use cases. : + Responsible for development of end to end Deep Stream containers for real time video analytics. Build new gstreamer plugins(C++ deepstream plugins), monocular depth estimation deep learning models for safety applications. Selected Publications =============================================================== 1. **[A framework for evaluating the chemical knowledge and reasoning abilities of large language models against the expertise of chemists](https://www.nature.com/articles/s41557-025-01815-x)**
Adrian Mirza †, **Nawaf Alampara** †, Sreekanth Kunchapu †, Martiño Ríos-García †, ..., Kevin Maik Jablonka.
*Nature Chemistry*, 2025. DOI: 10.1038/s41557-025-01815-x 2. **[Probing the limitations of multimodal language models for chemistry and materials research](https://www.nature.com/articles/s43588-025-00836-3)**
**Nawaf Alampara**, Mara Schilling-Wilhelmi, Martiño Ríos-García, ..., Kevin Maik Jablonka.
*Nature Computational Science*, 2025. DOI: 10.1038/s43588-025-00836-3 3. **[Less can be more for predicting properties with large language models](https://arxiv.org/abs/2406.17295)**
**Nawaf Alampara**, Santiago Miret, Kevin Maik Jablonka.
2024. (*AI4Mat-Vienna 2024 spotlight*) 4. **[ChemPile: A 250GB Diverse and Curated Dataset for Chemical Foundation Models](https://arxiv.org/abs/2505.12534)**
Adrian Mirza, **Nawaf Alampara**, Martiño Ríos-García, ..., Kevin Maik Jablonka.
2025. 5. **[General purpose models for the chemical sciences]()**
**Nawaf Alampara** †, ..., Kevin Maik Jablonka.
2025. (in preparation) 6. **[Lessons from the trenches on evaluating machine-learning systems in materials science](https://doi.org/10.1016/j.commatsci.2025.114041)**
**Nawaf Alampara** †, Mara Schilling-Wilhelmi †, Kevin Maik Jablonka.
*Computational Materials Science*, 2025. DOI: 10.1016/j.commatsci.2025.114041 7. **[Formation of an extended defect cluster in cuprous oxide](https://iopscience.iop.org/article/10.1088/1361-6463/ad4a82/)**
G Aggarwal, S Chawla, AJ Singh, **Nawaf Alampara**, D S Monder and K R Balasubramaniam.
*Journal of Physics D: Applied Physics*, 2024. († Equal contribution) Patents ============================================================================ 1. **[System and method for performing accelerated molecular dynamics computer simulations with uncertainty-aware neural network](https://patents.google.com/patent/US20240153595A1/en)**
Inventors: **Nawaf Alampara**, Aswanth Krishnan, Nagendra Nagaraja. 2. **[Lithium iron phosphate (LFP) cathode active materials and method for deposition of the same](https://patents.google.com/patent/US20240072257A1/en)**
Inventors: Manjunath Gangaiah, **Nawaf Alampara**, Aswanth Krishnan. 3. **[System and method for sensor position optimization for autonomous vehicles](https://patents.google.com/patent/US20230214553A1/en)**
Inventors: Amlan Mukherjee, Arun Sehrawat, Nagendra Nagaraja, Aswanth Krishnan, **Nawaf Alampara**, ... Relevant other Research Projects =================================================================== Mar 2021 – Oct 2021 : **EnergyNet: Geometric deep learning model for Structure-Property Prediction** :
Advisor: [Prof. Mayank Baranwal](https://www.sc.iitb.ac.in/~mayank/) :
Developed a GNN model predicting adsorption energy (*Top 7 in NeurIPS OC20 Competition*). Jan 2020 – Dec 2020 : **Ab-initio Thermodynamics of Defects in Cu₂O (MSc Thesis)** :
*Indian Institute of Technology Bombay*, Mumbai, India :
Advisors: [Prof. K R Balasubramaniam](https://www.ese.iitb.ac.in/faculty/balasubramaniam-kavaipatti), [Prof. D Monder](https://www.ese.iitb.ac.in/~dmonder/) :
Investigated intrinsic defects, dopants (alkali, H), and defect thermodynamics in Cu₂O using DFT (Quantum ESPRESSO) and Boltzmann transport. Identified formation mechanisms of complex defects. Jan 2020 – Jun 2020 : **Tight Binding Models for Nanoscale Systems** :
*Indian Institute of Technology Bombay*, Mumbai, India :
Advisors: [Prof. Ashwin A. Tulapurkar](https://www.ee.iitb.ac.in/wiki/faculty/ashwin), [Prof. Bhaskaran Muralidharan](http://cnqt-group.org) :
Calculated band structures of graphene nanoribbons. Modeled SSH chains (Python). May 2017 – Jul 2017 : **Fabrication of SiC Schottky diode** :
*Centre for Nanoscience, BDU*, Tiruchirappalli, India :
Advisor: [Prof. K. Jeganathan](https://scholar.google.co.in/citations?user=JR7IrawAAAAJ&hl=en) :
Fabricated 4H/6H-SiC Schottky diodes and characterized electrical parameters. Skills =============================================================================== Programming Languages : Python (primary), Golang, JavaScript ML Stack : PyTorch, PyTorch Geometric, HuggingFace, PyTorch Lightning, OpenCV, DeepStream Tech Stack : Git, Docker, FastAPI, Flyte, MLflow Scientific Packages : Quantum ESPRESSO, VASP, ASE, Pymatgen Additional : Experience with CI/CD, test-driven development, high-performance computing (HPC), finetuning and quantization of LLMs Reviewer ================================================================== * **Workshops (12 papers)**: AI4Mat-Vienna 2024, NeurIPS-AI4Mat 2024, ICLR-AI4Mat 2025, ICANN 2025 * **Journals (1 paper)**: Communications Chemistry Honors and Awards ================================================================== * **Inspire Fellowship (SHE)** - Awarded by Dept. of Science and Technology, Govt. of India * **Summer Research Fellowship (SRF 2016)** - Awarded by Indian Academy of Sciences --- END OF FILE cv_eample.md.html ---