While large language models (LLMs) have integrated images, adapting them to graphs remains challenging, limiting their applications in materials and drug design. This difficulty stems from the need for coherent autoregressive generation across texts and graphs. To address this, we introduce Llamole, the first multimodal LLM capable of interleaved text and graph generation, enabling molecular inverse design with retrosynthetic planning. Llamole integrates a base LLM with the Graph Diffusion Transformer and Graph Neural Networks for multi-conditional molecular generation and reaction inference within texts, while the LLM, with enhanced molecular understanding, flexibly controls activation among the different graph modules. Additionally, Llamole integrates A* search with LLM-based cost functions for efficient retrosynthetic planning. We create benchmarking datasets and conduct extensive experiments to evaluate Llamole against in-context learning and supervised fine-tuning. Llamole significantly outperforms 14 adapted LLMs across 12 metrics for controllable molecular design and retrosynthetic planning.

We introduce SynFormer, a generative modeling framework designed to efficiently explore and navigate synthesizable chemical space. Unlike traditional molecular generation approaches, we generate synthetic pathways for molecules to ensure that designs are synthetically tractable. By incorporating a scalable transformer architecture and a diffusion module for building block selection, SynFormer surpasses existing models in synthesizable molecular design. We demonstrate SynFormer's effectiveness in two key applications: (1) local chemical space exploration, where the model generates synthesizable analogs of a reference molecule, and (2) global chemical space exploration, where the model aims to identify optimal molecules according to a black-box property prediction oracle. Additionally, we demonstrate the scalability of our approach via the improvement in performance as more computational resources become available. With our code and trained models openly available, we hope that SynFormer will find use across applications in drug discovery and materials science.

In the last few years, the formulation of real-world optimization problems and their efficient solution via metaheuristic algorithms has been a catalyst for a myriad of research studies. In spite of decades of historical advancements on the design and use of metaheuristics, large difficulties still remain in regards to the understandability, algorithmic design uprightness, and performance verifiability of new technical achievements. A clear example stems from the scarce replicability of works dealing with metaheuristics used for optimization, which is often infeasible due to ambiguity and lack of detail in the presentation of the methods to be reproduced. Additionally, in many cases, there is a questionable statistical significance of their reported results. This work aims at providing the audience with a proposal of good practices which should be embraced when conducting studies about metaheuristics methods used for optimization in order to provide scientific rigor, value and transparency. To this end, we introduce a step by step methodology covering every research phase that should be followed when addressing this scientific field. Specifically, frequently overlooked yet crucial aspects and useful recommendations will be discussed in regards to the formulation of the problem, solution encoding, implementation of search operators, evaluation metrics, design of experiments, and considerations for real-world performance, among others. Finally, we will outline important considerations, challenges, and research directions for the success of newly developed optimization metaheuristics in their deployment and operation over real-world application environments.

Large language models (LLMs) have proven to be remarkably efficient, both across a wide range of natural language processing tasks and well beyond them. However, a comprehensive theoretical analysis of the origins of their impressive performance remains elusive. In this paper, we approach this challenging task by drawing an equivalence between generic autoregressive language models with vocabulary of size $T$ and context window of size $K$ and Markov chains defined on a finite state space of size $\mathcal{O}(T^K)$. We derive several surprising findings related to the existence of a stationary distribution of Markov chains that capture the inference power of LLMs, their speed of convergence to it, and the influence of the temperature on the latter. We then prove pre-training and in-context generalization bounds and show how the drawn equivalence allows us to enrich their interpretation. Finally, we illustrate our theoretical guarantees with experiments on several recent LLMs to highlight how they capture the behavior observed in practice.

Mechanisms are designed to perform functions in various fields. Often, there is no unique mechanism that performs a well-defined function. For example, vehicle suspensions are designed to improve driving performance and ride comfort, but different types are available depending on the environment. This variability in design makes performance comparison difficult. Additionally, the traditional design process is multi-step, gradually reducing the number of design candidates while performing costly analyses to meet target performance. Recently, AI models have been used to reduce the computational cost of FEA. However, there are limitations in data availability and different analysis environments, especially when transitioning from low-fidelity to high-fidelity analysis. In this paper, we propose a multi-fidelity design framework aimed at recommending optimal types and designs of mechanical mechanisms. As an application, vehicle suspension systems were selected, and several types were defined. For each type, mechanism parameters were generated and converted into 3D CAD models, followed by low-fidelity rigid body dynamic analysis under driving conditions. To effectively build a deep learning-based multi-fidelity surrogate model, the results of the low-fidelity analysis were analyzed using DBSCAN and sampled at 5% for high-cost flexible body dynamic analysis. After training the multi-fidelity model, a multi-objective optimization problem was formulated for the performance metrics of each suspension type. Finally, we recommend the optimal type and design based on the input to optimize ride comfort-related performance metrics. To validate the proposed methodology, we extracted basic design rules of Pareto solutions using data mining techniques. We also verified the effectiveness and applicability by comparing the results with those obtained from a conventional deep learning-based design process.

In this paper, we present a novel approach to coal mining question answering (QA) using large language models (LLMs) combined with tailored prompt engineering techniques. Coal mining is a complex, high-risk industry where accurate, context-aware information is critical for safe and efficient operations. Current QA systems struggle to handle the technical and dynamic nature of mining-related queries. To address these challenges, we propose a multi-turn prompt engineering framework designed to guide LLMs, such as GPT-4, in answering coal mining questions with higher precision and relevance. By breaking down complex queries into structured components, our approach allows LLMs to process nuanced technical information more effectively. We manually curated a dataset of 500 questions from real-world mining scenarios and evaluated the system's performance using both accuracy (ACC) and GPT-4-based scoring metrics. Experiments comparing ChatGPT, Claude2, and GPT-4 across baseline, chain-of-thought (CoT), and multi-turn prompting methods demonstrate that our method significantly improves both accuracy and contextual relevance, with an average accuracy improvement of 15-18\% and a notable increase in GPT-4 scores. The results show that our prompt-engineering approach provides a robust, adaptable solution for domain-specific question answering in high-stakes environments like coal mining.

In order to train agents that can quickly adapt to new objectives or reward functions, efficient unsupervised representation learning in sequential decision-making environments can be important. Frameworks such as the Exogenous Block Markov Decision Process (Ex-BMDP) have been proposed to formalize this representation-learning problem (Efroni et al., 2022b). In the Ex-BMDP framework, the agent's high-dimensional observations of the environment have two latent factors: a controllable factor, which evolves deterministically within a small state space according to the agent's actions, and an exogenous factor, which represents time-correlated noise, and can be highly complex. The goal of the representation learning problem is to learn an encoder that maps from observations into the controllable latent space, as well as the dynamics of this space. Efroni et al. (2022b) has shown that this is possible with a sample complexity that depends only on the size of the controllable latent space, and not on the size of the noise factor. However, this prior work has focused on the episodic setting, where the controllable latent state resets to a specific start state after a finite horizon. By contrast, if the agent can only interact with the environment in a single continuous trajectory, prior works have not established sample-complexity bounds. We propose STEEL, the first provably sample-efficient algorithm for learning the controllable dynamics of an Ex-BMDP from a single trajectory, in the function approximation setting. STEEL has a sample complexity that depends only on the sizes of the controllable latent space and the encoder function class, and (at worst linearly) on the mixing time of the exogenous noise factor. We prove that STEEL is correct and sample-efficient, and demonstrate STEEL on two toy problems. Code is available at: https://github.com/midi-lab/steel.

Accurate real-time tracking of dexterous hand movements and interactions has numerous applications in human-computer interaction, metaverse, robotics, and tele-health. Capturing realistic hand movements is challenging because of the large number of articulations and degrees of freedom. Here, we report accurate and dynamic tracking of articulated hand and finger movements using stretchable, washable smart gloves with embedded helical sensor yarns and inertial measurement units. The sensor yarns have a high dynamic range, responding to low 0.005 % to high 155 % strains, and show stability during extensive use and washing cycles. We use multi-stage machine learning to report average joint angle estimation root mean square errors of 1.21 and 1.45 degrees for intra- and inter-subjects cross-validation, respectively, matching accuracy of costly motion capture cameras without occlusion or field of view limitations. We report a data augmentation technique that enhances robustness to noise and variations of sensors. We demonstrate accurate tracking of dexterous hand movements during object interactions, opening new avenues of applications including accurate typing on a mock paper keyboard, recognition of complex dynamic and static gestures adapted from American Sign Language and object identification.

Transformers [Vaswani et al., 2017] are versatile models used in various applications, including vision [Yuan et al., 2021, Khan et al., 2022, Dehghani et al., 2023] and natural language processing [Wei et al., 2022b, Touvron et al., 2023]. Their effectiveness in complex tasks is particularly notable in Large Language Models (LLMs) [Wang et al., 2018, Hendrycks et al., 2021], where they excel at generating coherent text and understanding context. This strong performance has led to an increased interest in understanding the Transformer architecture as a computational model capable of executing instructions and solving algorithmic reasoning problems. In this context, Pérez et al. [2021], Wei et al. [2022a] show that Transformers are Turing Complete, and Giannou et al. [2023], Back De Luca and Fountoulakis [2024], Yang et al. [2024] demonstrate that Transformers can effectively encode instructions to solve linear algebra and graphs problems. Additionally, it has been shown that Transformers can perform reasoning tasks using far fewer layers than the number of reasoning steps [Liu et al., 2023], indicating a connection between Transformers and parallel algorithms. To this end, Sanford et al. [2024] further demonstrates that Transformers can simulate the Massively Parallel Computation (MPC) model [Andoni et al., 2018], which is based on the MapReduce framework for large-scale data processing [Dean and Ghemawat, 2008]. Complementing this theoretical framework, empirical studies have demonstrated the capabilities of Transformers, among other models, in executing algorithms [Veličković and Blundell, 2021]. Notable applications include basic arithmetic [Lee et al., 2024], sorting [Tay et al., 2020, Yan et al., 2020], dynamic programming

Accurate and efficient characterization of nanoparticles (NPs), particularly regarding particle size distribution, is essential for advancing our understanding of their structure-property relationships and facilitating their design for various applications. In this study, we introduce a novel two-stage artificial intelligence (AI)-driven workflow for NP analysis that leverages prompt engineering techniques from state-of-the-art single-stage object detection and large-scale vision transformer (ViT) architectures. This methodology was applied to transmission electron microscopy (TEM) and scanning TEM (STEM) images of heterogeneous catalysts, enabling high-resolution, high-throughput analysis of particle size distributions for supported metal catalysts. The model's performance in detecting and segmenting NPs was validated across diverse heterogeneous catalyst systems, including various metals (Cu, Ru, Pt, and PtCo), supports (silica ($\text{SiO}_2$), $\gamma$-alumina ($\gamma$-$\text{Al}_2\text{O}_3$), and carbon black), and particle diameter size distributions with means and standard deviations of 2.9 $\pm$ 1.1 nm, 1.6 $\pm$ 0.2 nm, 9.7 $\pm$ 4.6 nm, and 4 $\pm$ 1.0 nm. Additionally, the proposed machine learning (ML) approach successfully detects and segments overlapping NPs anchored on non-uniform catalytic support materials, providing critical insights into their spatial arrangements and interactions. Our AI-assisted NP analysis workflow demonstrates robust generalization across diverse datasets and can be readily applied to similar NP segmentation tasks without requiring costly model retraining.