Associate Professor in Mechanical Engineering at Carnegie Mellon University

Pittsburgh, PA
Joined August 2014
MatSciAgent: Bridging AI Agents and Physics for Materials Science youtu.be/T_Gn5mXBFNU?si=OQv-… via @YouTube #MatSciAgent #MaterialsScience #AIforScience 📄 Read the paper: Modular large language model agents for multi-task computational materials science: nature.com/articles/s43246-0… Authors: Akshat Chaudhari, Janghoon Ock, and Amir Barati Farimani Published in Communications Materials (2026)
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🚁🤖 LLM-Drone: tiny drones build from text prompts! We designed lightweight blocks so even a 20 g payload Crazyflie can assemble structures. LLM → plan 🧠 Drone → place 🏗️ Vision → check 👁️ LLM → replan 🔁link.springer.com/article/10… #AI #LLM #AIagents #Drones #3DPrinting
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🚀 Just dropped: AgentD — an LLM agent that does end-to-end drug discovery 🧬 It fetches data, reads papers, designs molecules, predicts ADMET, refines structures & builds 3D complexes. All from one natural language query. 🤯 👉 doi.org/10.1101/2025.07.02.6… #AI #DrugDiscovery #LLM
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MOFGPT — a reinforcement learning-enhanced GPT model for generative design of metal-organic frameworks (MOFs)! 🎯 Property-targeted, chemically valid, and structurally diverse MOFs. 🔬 Accelerating inverse design in materials science. 📄 arXiv:2506.00198 #AI #MOFs #ML
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RT @ParshinShojaee: Excited that our benchmark for scientific discovery is accepted to #ICML2025 as *spotlight* !! 🎉🇨🇦 Special thanks to @…
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Peptide-GPT: Generative Design of Peptides using Generative Pre-trained Transformers and Bio-informatic Supervision • PeptideGPT introduces a protein language model designed for generating peptide sequences with specific properties: hemolytic, non-hemolytic, non-fouling, and soluble. Unlike traditional protein design methods, PeptideGPT leverages fine-tuned generative pre-trained transformers to achieve tailored de novo protein generation. • The model was fine-tuned from ProtGPT2 using specialized datasets for each targeted property. Generated sequences go through a rigorous evaluation pipeline, including perplexity ranking, bioinformatic supervision for protein validity, and structure prediction using ESMFold to ensure stable and ordered structures. • PeptideGPT achieved accuracy rates of 76.26% for hemolytic, 72.46% for non-hemolytic, 78.84% for non-fouling, and 68.06% for soluble protein generation. These accuracies indicate that PeptideGPT can effectively learn the relationship between amino acid sequences and their properties, providing reliable protein design. • A key innovation is the integration of classifiers like PeptideBERT and HAPPENN in the evaluation pipeline to predict whether the generated sequences possess the desired properties. This classifier-based validation helps confirm that the output proteins are biologically relevant and useful. • The authors also utilized a convex hull approach to filter valid proteins, ensuring that generated sequences are not only syntactically correct but also biologically feasible. • Compared to other models like ProtGPT2, PeptideGPT shows a significant improvement in generating proteins with the desired properties, demonstrating the effectiveness of the property-specific fine-tuning process. • The multi-step validation, including perplexity and structure checks, highlights PeptideGPT’s robustness, making it a promising tool for synthetic biology, drug development, and therapeutic applications. 💻Code: github.com/aayush-shah14/Pep… 📜Paper: arxiv.org/abs/2410.19222 #peptidedesign #proteinengineering #machinelearning #syntheticbiology #GPT #bioinformatics #drugdiscovery #transformers #PeptideGPT
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What a week! The AIMED Workshop on Heterogeneous Catalysis was a remarkable success after nearly a year of prep. We couldn't have picked a better time - the excitement is at an all-time high, with two Nobel Prizes recognizing AI and fueling the momentum for scientific discovery!
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🌦️ Introducing AI-driven weather forecasting model CAFA:Global Weather Forecasting with Factorized Attention on Sphere. We’ve developed a factorized-attention model with reduced computation with SOTA results: #AI #WeatherForecasting #ClimateActionNow 🔗 arxiv.org/abs/2405.07395
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Sculpting is a difficult manipulation task.Check out our SculptDiff paper on sculpting with robots using diffusion policy for control, Transformers and pertraining for representation and imitation learning from human:Website:sites.google.com/andrew.cmu.… Paper: arxiv.org/abs/2403.10401
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More videos in making a cone out of a cylinder
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We used goal conditioning with reconstructing the point cloud with 5 RGBD cameras and planned and controlled next action via a diffusion transformer
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