Yayati Jadhav

Yayati Jadhav, Peter Pak, Amir Barati Farimani

Industry 4.0 has revolutionized manufacturing by driving digitalization and shifting the paradigm toward additive manufacturing (AM). Fused Deposition Modeling (FDM), a key AM technology, enables the creation of highly customized, cost-effective products with minimal material waste through layer-by-layer extrusion, posing a significant challenge to traditional subtractive methods. However, the susceptibility of material extrusion techniques to errors often requires expert intervention to detect and mitigate defects that can severely compromise product quality. While automated error detection and machine learning models exist, their generalizability across diverse 3D printer setups, firmware, and sensors is limited, and deep learning methods require extensive labeled datasets, hindering scalability and adaptability. To address these challenges, we present a process monitoring and control framework that leverages pre-trained Large Language Models (LLMs) alongside 3D printers to detect and address printing defects. The LLM evaluates print quality by analyzing images captured after each layer or print segment, identifying failure modes and querying the printer for relevant parameters. It then generates and executes a corrective action plan. We validated the effectiveness of the proposed framework in identifying defects by comparing it against a control group of engineers with diverse AM expertise. Our evaluation demonstrated that LLM-based agents not only accurately identify common 3D printing errors, such as inconsistent extrusion, stringing, warping, and layer adhesion, but also effectively determine the parameters causing these failures and autonomously correct them without any need for human intervention.

Suryanarayanan Balaji, Rishikesh Magar, Yayati Jadhav et al.

With the emergence of Transformer architectures and their powerful understanding of textual data, a new horizon has opened up to predict the molecular properties based on text description. While SMILES are the most common form of representation, they are lacking robustness, rich information and canonicity, which limit their effectiveness in becoming generalizable representations. Here, we present GPT-MolBERTa, a self-supervised large language model (LLM) which uses detailed textual descriptions of molecules to predict their properties. A text based description of 326000 molecules were collected using ChatGPT and used to train LLM to learn the representation of molecules. To predict the properties for the downstream tasks, both BERT and RoBERTa models were used in the finetuning stage. Experiments show that GPT-MolBERTa performs well on various molecule property benchmarks, and approaching state of the art performance in regression tasks. Additionally, further analysis of the attention mechanisms show that GPT-MolBERTa is able to pick up important information from the input textual data, displaying the interpretability of the model.

Yayati Jadhav, Amir Barati Farimani

Designing mechanical linkages to achieve target end-effector trajectories presents a fundamental challenge due to the intricate coupling between continuous node placements, discrete topological configurations, and nonlinear kinematic constraints. The highly nonlinear motion-to-configuration relationship means small perturbations in joint positions drastically alter trajectories, while the combinatorially expanding design space renders conventional optimization and heuristic methods computationally intractable. We introduce an autoregressive diffusion framework that exploits the dyadic nature of linkage assembly by representing mechanisms as sequentially constructed graphs, where nodes correspond to joints and edges to rigid links. Our approach combines a causal transformer with a Denoising Diffusion Probabilistic Model (DDPM), both conditioned on target trajectories encoded via a transformer encoder. The causal transformer autoregressively predicts discrete topology node-by-node, while the DDPM refines each node's spatial coordinates and edge connectivity to previously generated nodes. This sequential generation enables adaptive trial-and-error synthesis where problematic nodes exhibiting kinematic locking or collisions can be selectively regenerated, allowing autonomous correction of degenerate configurations during design. Our graph-based, data-driven methodology surpasses traditional optimization approaches, enabling scalable inverse design that generalizes to mechanisms with arbitrary node counts. We demonstrate successful synthesis of linkage systems containing up to 20 nodes with extensibility to N-node architectures. This work advances autoregressive graph generation methodologies and computational kinematic synthesis, establishing new paradigms for scalable inverse design of complex mechanical systems.

Yayati Jadhav, Amir Barati Farimani

Conventional mechanical design follows an iterative process in which initial concepts are refined through cycles of expert assessment and resource-intensive Finite Element Method (FEM) analysis to meet performance goals. While machine learning models have been developed to assist in parts of this process, they typically require large datasets, extensive training, and are often tailored to specific tasks, limiting their generalizability. To address these limitations, we propose a framework that leverages a pretrained Large Language Model (LLM) in conjunction with an FEM module to autonomously generate, evaluate, and refine structural designs based on performance specifications and numerical feedback. The LLM operates without domain-specific fine-tuning, using general reasoning to propose design candidates, interpret FEM-derived performance metrics, and apply structurally sound modifications. Using 2D truss structures as a testbed, we show that the LLM can effectively navigate highly discrete and multi-faceted design spaces, balance competing objectives, and identify convergence when further optimization yields diminishing returns. Compared to Non-dominated Sorting Genetic Algorithm II (NSGA-II), our method achieves faster convergence and fewer FEM evaluations. Experiments with varying temperature settings (0.5, 1.0, 1.2) and model sizes (GPT-4.1 and GPT-4.1-mini) indicate that smaller models yield higher constraint satisfaction with fewer steps, while lower temperatures enhance design consistency. These results establish LLMs as a promising new class of reasoning-based, natural language-driven optimizers for autonomous design and iterative structural refinement.

Janghoon Ock, Radheesh Sharma Meda, Tirtha Vinchurkar et al.

Adsorption energy is a key reactivity descriptor in catalysis. Determining adsorption energy requires evaluating numerous adsorbate-catalyst configurations, making it computationally intensive. Current methods rely on exhaustive sampling, which does not guarantee the identification of the global minimum energy. To address this, we introduce Adsorb-Agent, a Large Language Model (LLM) agent designed to efficiently identify stable adsorption configurations corresponding to the global minimum energy. Adsorb-Agent leverages its built-in knowledge and reasoning to strategically explore configurations, significantly reducing the number of initial setups required while improving energy prediction accuracy. In this study, we also evaluated the performance of different LLMs, including GPT-4o, GPT-4o-mini, Claude-3.7-Sonnet, and DeepSeek-Chat, as the reasoning engine for Adsorb-Agent, with GPT-4o showing the strongest overall performance. Tested on twenty diverse systems, Adsorb-Agent identifies comparable adsorption energies for 84% of cases and achieves lower energies for 35%, particularly excelling in complex systems. It identifies lower energies in 47% of intermetallic systems and 67% of systems with large adsorbates. These findings demonstrate Adsorb-Agent's potential to accelerate catalyst discovery by reducing computational costs and enhancing prediction reliability compared to exhaustive search methods.

Ziyue Wang, Yayati Jadhav, Peter Pak et al.

Mechanical design and manufacturing workflows conventionally begin with conceptual design, followed by the creation of a computer-aided design (CAD) model and fabrication through material-extrusion (MEX) printing. This process requires converting CAD geometry into machine-readable G-code through slicing and path planning. While each step is well established, dependence on CAD modeling remains a major bottleneck: constructing object-specific 3D geometry is slow and poorly suited to rapid prototyping. Even minor design variations typically necessitate manual updates in CAD software, making iteration time-consuming and difficult to scale. To address this limitation, we introduce Image2Gcode, an end-to-end data-driven framework that bypasses the CAD stage and generates printer-ready G-code directly from images and part drawings. Instead of relying on an explicit 3D model, a hand-drawn or captured 2D image serves as the sole input. The framework first extracts slice-wise structural cues from the image and then employs a denoising diffusion probabilistic model (DDPM) over G-code sequences. Through iterative denoising, the model transforms Gaussian noise into executable print-move trajectories with corresponding extrusion parameters, establishing a direct mapping from visual input to native toolpaths. By producing structured G-code directly from 2D imagery, Image2Gcode eliminates the need for CAD or STL intermediates, lowering the entry barrier for additive manufacturing and accelerating the design-to-fabrication cycle. This approach supports on-demand prototyping from simple sketches or visual references and integrates with upstream 2D-to-3D reconstruction modules to enable an automated pipeline from concept to physical artifact. The result is a flexible, computationally efficient framework that advances accessibility in design iteration, repair workflows, and distributed manufacturing.

Yayati Jadhav, Amir Barati Farimani

Identifying underlying governing equations and physical relevant information from high-dimensional observable data has always been a challenge in physical sciences. With the recent advances in sensing technology and available datasets, various machine learning techniques have made it possible to distill underlying mathematical models from sufficiently clean and usable datasets. However, most of these techniques rely on prior knowledge of the system and noise-free data obtained by simulation of physical system or by direct measurements of the signals. Hence, the inference obtained by using these techniques is often unreliable to be used in the real world where observed data is noisy and requires feature engineering to extract relevant features. In this work, we provide a deep-learning framework that extracts relevant information from real-world videos of highly stochastic systems, with no prior knowledge and distills the underlying governing equation representing the system. We demonstrate this approach on videos of confined multi-agent/particle systems of ants, termites, fishes as well as a simulated confined multi-particle system with elastic collision interactions. Furthermore, we explore how these seemingly diverse systems have predictable underlying behavior. In this study, we have used computer vision and motion tracking to extract spatial trajectories of individual agents/particles in a system, and by using LSTM VAE we projected these features on a low-dimensional latent space from which the underlying differential equation representing the data was extracted using SINDy framework.