Catalyst-Agent: Autonomous heterogeneous catalyst screening and optimization with an LLM Agent

The discovery of novel catalysts tailored for particular applications is a major challenge for the twenty-first century. Traditional methods for this include time-consuming and expensive experimental trial-and-error approaches in labs based on chemical theory or heavily computational first-principles approaches based on density functional theory. Recent studies show that deep learning models like graph neural networks (GNNs) can significantly speed up the screening and discovery of catalyst materials by many orders of magnitude, with very high accuracy and fidelity. In this work, we introduce Catalyst-Agent, a Model Context Protocol (MCP) server-based, LLM-powered AI agent. It can explore vast material databases using the OPTIMADE API, make structural modifications, calculate adsorption energies using Meta FAIRchem's UMA (GNN) model via FAIRchem's AdsorbML workflow and slab construction, and make useful material suggestions to the researcher in a closed-loop manner, including surface-level modifications to refine near-miss candidates. It is tested on three pivotal reactions: the oxygen reduction reaction (ORR), the nitrogen reduction reaction (NRR), and the CO2 reduction reaction (CO2RR). Catalyst-Agent achieves a success rate of 23-34 percent among all the materials it chooses and evaluates, and manages to converge in 1-2 trials per successful material on average. This work demonstrates the potential of AI agents to exercise their planning capabilities and tool use to operationalize the catalyst screening workflow, provide useful, testable hypotheses, and accelerate future scientific discoveries for humanity with minimal human intervention.

From Natural Language to Materials Discovery:The Materials Knowledge Navigation Agent

Accelerating the discovery of high-performance materials remains a central challenge across energy, electronics, and aerospace technologies, where traditional workflows depend heavily on expert intuition and computationally expensive simulations. Here we introduce the Materials Knowledge Navigation Agent (MKNA), a language-driven system that translates natural-language scientific intent into executable actions for database retrieval, property prediction, structure generation, and stability evaluation. Beyond automating tool invocation, MKNA autonomously extracts quantitative thresholds and chemically meaningful design motifs from literature and database evidence, enabling data-grounded hypothesis formation. Applied to the search for high-Debye-temperature ceramics, the agent identifies a literature-supported screening criterion (Theta_D > 800 K), rediscovers canonical ultra-stiff materials such as diamond, SiC, SiN, and BeO, and proposes thermodynamically stable, previously unreported Be-C-rich compounds that populate the sparsely explored 1500-1700 K regime. These results demonstrate that MKNA not only finds stable candidates but also reconstructs interpretable design heuristics, establishing a generalizable platform for autonomous, language-guided materials exploration.

Synthesizing the Kill Chain: A Zero-Shot Framework for Target Verification and Tactical Reasoning on the Edge

Deploying autonomous edge robotics in dynamic military environments is constrained by both scarce domain-specific training data and the computational limits of edge hardware. This paper introduces a hierarchical, zero-shot framework that cascades lightweight object detection with compact Vision-Language Models (VLMs) from the Qwen and Gemma families (4B-12B parameters). Grounding DINO serves as a high-recall, text-promptable region proposer, and frames with high detection confidence are passed to edge-class VLMs for semantic verification. We evaluate this pipeline on 55 high-fidelity synthetic videos from Battlefield 6 across three tasks: false-positive filtering (up to 100% accuracy), damage assessment (up to 97.5%), and fine-grained vehicle classification (55-90%). We further extend the pipeline into an agentic Scout-Commander workflow, achieving 100% correct asset deployment and a 9.8/10 reasoning score (graded by GPT-4o) with sub-75-second latency. A novel "Controlled Input" methodology decouples perception from reasoning, revealing distinct failure phenotypes: Gemma3-12B excels at tactical logic but fails in visual perception, while Gemma3-4B exhibits reasoning collapse even with accurate inputs. These findings validate hierarchical zero-shot architectures for edge autonomy and provide a diagnostic framework for certifying VLM suitability in safety-critical applications.

Generative Neural Operators through Diffusion Last Layer

Neural operators have emerged as a powerful paradigm for learning discretization-invariant function-to-function mappings in scientific computing. However, many practical systems are inherently stochastic, making principled uncertainty quantification essential for reliable deployment. To address this, we introduce a simple add-on, the diffusion last layer (DLL), a lightweight probabilistic head that can be attached to arbitrary neural operator backbones to model predictive uncertainty. Motivated by the relative smoothness and low-dimensional structure often exhibited by PDE solution distributions, DLL parameterizes the conditional output distribution directly in function space through a low-rank Karhunen-Loève expansion, enabling efficient and expressive uncertainty modeling. Across stochastic PDE operator learning benchmarks, DLL improves generalization and uncertainty-aware prediction. Moreover, even in deterministic long-horizon rollout settings, DLL enhances rollout stability and provides meaningful estimates of epistemic uncertainty for backbone neural operators.

Smooth Dynamic Cutoffs for Machine Learning Interatomic Potentials

Machine learning interatomic potentials (MLIPs) have proven to be wildly useful for molecular dynamics simulations, powering countless drug and materials discovery applications. However, MLIPs face two primary bottlenecks preventing them from reaching realistic simulation scales: inference time and memory consumption. In this work, we address both issues by challenging the long-held belief that the cutoff radius for the MLIP must be held to a fixed, constant value. For the first time, we introduce a dynamic cutoff formulation that still leads to stable, long timescale molecular dynamics simulation. In introducing the dynamic cutoff, we are able to induce sparsity onto the underlying atom graph by targeting a specific number of neighbors per atom, significantly reducing both memory consumption and inference time. We show the effectiveness of a dynamic cutoff by implementing it onto 4 state of the art MLIPs: MACE, Nequip, Orbv3, and TensorNet, leading to 2.26x less memory consumption and 2.04x faster inference time, depending on the model and atomic system. We also perform an extensive error analysis and find that the dynamic cutoff models exhibit minimal accuracy dropoff compared to their fixed cutoff counterparts on both materials and molecular datasets. All model implementations and training code will be fully open sourced.

PolyAgent: Large Language Model Agent for Polymer Design

On-demand Polymer discovery is essential for various industries, ranging from biomedical to reinforcement materials. Experiments with polymers have a long trial-and-error process, leading to long procedures and extensive resources. For these processes, machine learning has accelerated scientific discovery at the property prediction and latent space search fronts. However, laboratory researchers cannot readily access codes and these models to extract individual structures and properties due to infrastructure limitations. We present a closed-loop polymer structure-property predictor integrated in a terminal for early-stage polymer discovery. The framework is powered by LLM reasoning to provide users with property prediction, property-guided polymer structure generation, and structure modification capabilities. The SMILES sequences are guided by the synthetic accessibility score and the synthetic complexity score (SC Score) to ensure that polymer generation is as close as possible to synthetically accessible monomer-level structures. This framework addresses the challenge of generating novel polymer structures for laboratory researchers, thereby providing computational insights into polymer research.

Coupled Diffusion-Encoder Models for Reconstruction of Flow Fields

Data-driven flow-field reconstruction typically relies on autoencoder architectures that compress high-dimensional states into low-dimensional latent representations. However, classical approaches such as variational autoencoders (VAEs) often struggle to preserve the higher-order statistical structure of fluid flows when subjected to strong compression. We propose DiffCoder, a coupled framework that integrates a probabilistic diffusion model with a conventional convolutional ResNet encoder and trains both components end-to-end. The encoder compresses the flow field into a latent representation, while the diffusion model learns a generative prior over reconstructions conditioned on the compressed state. This design allows DiffCoder to recover distributional and spectral properties that are not strictly required for minimizing pointwise reconstruction loss but are critical for faithfully representing statistical properties of the flow field. We evaluate DiffCoder and VAE baselines across multiple model sizes and compression ratios on a challenging dataset of Kolmogorov flow fields. Under aggressive compression, DiffCoder significantly improves the spectral accuracy while VAEs exhibit substantial degradation. Although both methods show comparable relative L2 reconstruction error, DiffCoder better preserves the underlying distributional structure of the flow. At moderate compression levels, sufficiently large VAEs remain competitive, suggesting that diffusion-based priors provide the greatest benefit when information bottlenecks are severe. These results demonstrate that the generative decoding by diffusion offers a promising path toward compact, statistically consistent representations of complex flow fields.

LinkD: AutoRegressive Diffusion Model for Mechanical Linkage Synthesis

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.

RheOFormer: A generative transformer model for simulation of complex fluids and flows

The ability to model mechanics of soft materials under flowing conditions is key in designing and engineering processes and materials with targeted properties. This generally requires solution of internal stress tensor, related to the deformation tensor through nonlinear and history-dependent constitutive models. Traditional numerical methods for non-Newtonian fluid dynamics often suffer from prohibitive computational demands and poor scalability to new problem instances. Developments in data-driven methods have mitigated some limitations but still require retraining across varied physical conditions. In this work, we introduce Rheological Operator Transformer (RheOFormer), a generative operator learning method leveraging self-attention to efficiently learn different spatial interactions and features of complex fluid flows. We benchmark RheOFormer across a range of different viscometric and non-viscometric flows with different types of viscoelastic and elastoviscoplastic mechanics in complex domains against ground truth solutions. Our results demonstrate that RheOFormer can accurately learn both scalar and tensorial nonlinear mechanics of different complex fluids and predict the spatio-temporal evolution of their flows, even when trained on limited datasets. Its strong generalization capabilities and computational efficiency establish RheOFormer as a robust neural surrogate for accelerating predictive complex fluid simulations, advancing data-driven experimentation, and enabling real-time process optimization across a wide range of applications.

PinchBot: Long-Horizon Deformable Manipulation with Guided Diffusion Policy

Pottery creation is a complicated art form that requires dexterous, precise and delicate actions to slowly morph a block of clay to a meaningful, and often useful 3D goal shape. In this work, we aim to create a robotic system that can create simple pottery goals with only pinch-based actions. This pinch pottery task allows us to explore the challenges of a highly multi-modal and long-horizon deformable manipulation task. To this end, we present PinchBot, a goal-conditioned diffusion policy model that when combined with pre-trained 3D point cloud embeddings, task progress prediction and collision-constrained action projection, is able to successfully create a variety of simple pottery goals. For experimental videos and access to the demonstration dataset, please visit our project website: https://sites.google.com/andrew.cmu.edu/pinchbot/home.