Highly accurate force fields are a mandatory requirement to generate predictive simulations. In this regard, Machine Learning Force Fields (MLFFs) have emerged as a revolutionary approach in computational chemistry and materials science, combining the accuracy of quantum mechanical methods with computational efficiency orders of magnitude superior to ab-initio methods. This chapter provides an introduction of the fundamentals of learning and how it is applied to construct MLFFs, detailing key methodologies such as neural network potentials and kernel-based models. Emphasis is placed on the construction of SchNet model, as one of the most elemental neural network-based force fields that are nowadays the basis of modern architectures. Additionally, the GDML framework is described in detail as an example of how the elegant formulation of kernel methods can be used to construct mathematically robust and physics-inspired MLFFs. The ongoing advancements in MLFF development continue to expand their applicability, enabling precise simulations of large and complex systems that were previously beyond reach. This chapter concludes by highlighting the transformative impact of MLFFs on scientific research, underscoring their role in driving future discoveries in the fields of chemistry, physics, and materials science.

Large Language Models (LLMs) are rapidly saturating existing benchmarks, necessitating new open-ended evaluations. We introduce the Factorio Learning Environment (FLE), based on the game of Factorio, that tests agents in long-term planning, program synthesis, and resource optimization. FLE provides exponentially scaling challenges -- from basic automation to complex factories processing millions of resource units per second. We provide two settings: (1) lab-play consisting of eight structured tasks with fixed resources, and (2) open-play with the unbounded task of building the largest factory on an procedurally generated map. We demonstrate across both settings that models still lack strong spatial reasoning. In lab-play, we find that LLMs exhibit promising short-horizon skills, yet are unable to operate effectively in constrained environments, reflecting limitations in error analysis. In open-play, while LLMs discover automation strategies that improve growth (e.g electric-powered drilling), they fail to achieve complex automation (e.g electronic-circuit manufacturing).

The emerging Internet of Things (IoT) applications, such as driverless cars, have a growing demand for high-precision positioning and navigation. Nowadays, LiDAR inertial odometry becomes increasingly prevalent in robotics and autonomous driving. However, many current SLAM systems lack sufficient adaptability to various scenarios. Challenges include decreased point cloud accuracy with longer frame intervals under the constant velocity assumption, coupling of erroneous IMU information when IMU saturation occurs, and decreased localization accuracy due to the use of fixed-resolution maps during indoor-outdoor scene transitions. To address these issues, we propose a loosely coupled adaptive LiDAR-Inertial-Odometry named \textbf{Adaptive-LIO}, which incorporates adaptive segmentation to enhance mapping accuracy, adapts motion modality through IMU saturation and fault detection, and adjusts map resolution adaptively using multi-resolution voxel maps based on the distance from the LiDAR center. Our proposed method has been tested in various challenging scenarios, demonstrating the effectiveness of the improvements we introduce. The code is open-source on GitHub: \href{https://github.com/chengwei0427/adaptive_lio}{Adaptive-LIO}.

The rise of Large Language Models (LLMs) and generative visual analytics systems has transformed data-driven insights, yet significant challenges persist in accurately interpreting users' analytical and interaction intents. While language inputs offer flexibility, they often lack precision, making the expression of complex intents inefficient, error-prone, and time-intensive. To address these limitations, we investigate the design space of multimodal interactions for generative visual analytics through a literature review and pilot brainstorming sessions. Building on these insights, we introduce a highly extensible workflow that integrates multiple LLM agents for intent inference and visualization generation. We develop InterChat, a generative visual analytics system that combines direct manipulation of visual elements with natural language inputs. This integration enables precise intent communication and supports progressive, visually driven exploratory data analyses. By employing effective prompt engineering, and contextual interaction linking, alongside intuitive visualization and interaction designs, InterChat bridges the gap between user interactions and LLM-driven visualizations, enhancing both interpretability and usability. Extensive evaluations, including two usage scenarios, a user study, and expert feedback, demonstrate the effectiveness of InterChat. Results show significant improvements in the accuracy and efficiency of handling complex visual analytics tasks, highlighting the potential of multimodal interactions to redefine user engagement and analytical depth in generative visual analytics.

We explore neuro-symbolic approaches to generalize actionable knowledge, enabling embodied agents to tackle complex tasks more effectively in open-domain environments. A key challenge for embodied agents is the generalization of knowledge across diverse environments and situations, as limited experiences often confine them to their prior knowledge. To address this issue, we introduce a novel framework, NeSyC, a neuro-symbolic continual learner that emulates the hypothetico-deductive model by continually formulating and validating knowledge from limited experiences through the combined use of Large Language Models (LLMs) and symbolic tools. Specifically, we devise a contrastive generality improvement scheme within NeSyC, which iteratively generates hypotheses using LLMs and conducts contrastive validation via symbolic tools. This scheme reinforces the justification for admissible actions while minimizing the inference of inadmissible ones. Additionally, we incorporate a memory-based monitoring scheme that efficiently detects action errors and triggers the knowledge refinement process across domains. Experiments conducted on diverse embodied task benchmarks-including ALFWorld, VirtualHome, Minecraft, RLBench, and a real-world robotic scenario-demonstrate that NeSyC is highly effective in solving complex embodied tasks across a range of open-domain environments.

We offer a new in-depth investigation of global path planning (GPP) for unmanned ground vehicles, an autonomous mining sampling robot named ROMIE. GPP is essential for ROMIE's optimal performance, which is translated into solving the traveling salesman problem, a complex graph theory challenge that is crucial for determining the most effective route to cover all sampling locations in a mining field. This problem is central to enhancing ROMIE's operational efficiency and competitiveness against human labor by optimizing cost and time. The primary aim of this research is to advance GPP by developing, evaluating, and improving a cost-efficient software and web application. We delve into an extensive comparison and analysis of Google operations research (OR)-Tools optimization algorithms. Our study is driven by the goal of applying and testing the limits of OR-Tools capabilities by integrating Reinforcement Learning techniques for the first time. This enables us to compare these methods with OR-Tools, assessing their computational effectiveness and real-world application efficiency. Our analysis seeks to provide insights into the effectiveness and practical application of each technique. Our findings indicate that Q-Learning stands out as the optimal strategy, demonstrating superior efficiency by deviating only 1.2% on average from the optimal solutions across our datasets.

Training machine learning models to predict properties of molecular conformer ensembles is an increasingly popular strategy to accelerate the conformational analysis of drug-like small molecules, reactive organic substrates, and homogeneous catalysts. For high-throughput analyses especially, trained surrogate models can help circumvent traditional approaches to conformational analysis that rely on expensive conformer searches and geometry optimizations. Here, we question how the performance of surrogate models for predicting 3D conformer-dependent properties (of a single, active conformer) is affected by the quality of the 3D conformers used as their input. How well do lower-quality conformers inform the prediction of properties of higher-quality conformers? Does the fidelity of geometry optimization matter when encoding random conformers? For models that encode sets of conformers, how does the presence of the active conformer that induces the target property affect model accuracy? How do predictions from a surrogate model compare to estimating the properties from cheap ensembles themselves? We explore these questions in the context of predicting Sterimol parameters of conformer ensembles optimized with density functional theory. Although answers will be case-specific, our analyses provide a valuable perspective on 3D representation learning models and raise practical considerations regarding when conformer quality matters.

--Stance Detection (SD) in social media has become a critical area of interest due to its applications in social, business, and political contexts, leading to increased research within Natural Language Processing (NLP). However, the subtlety, nuance, and complexity of texts sourced from online platforms, often containing sarcasm and figurative language, pose significant challenges for SD algorithms in accurately determining the author's stance. This paper addresses these challenges by employing sarcasm detection as an intermediate-task transfer learning approach specifically designed for SD. Additionally, it tackles the issue of insufficient annotated data for training SD models on new targets by conducting many-to-one Cross-T arget SD (CTSD). The proposed methodology involves fine-tuning BERT and RoBERT a models, followed by sequential concatenation with convolutional layers, Bidirectional Long Short T erm Memory (BiLSTM), and dense layers. Rigorous experiments are conducted on publicly available benchmark datasets to evaluate the effectiveness of our transfer-learning framework. The approach is assessed against various State-Of-The-Art (SOT A) baselines for SD, demonstrating superior performance. Notably, our model outperforms the best SOT A models in both in-domain SD and CTSD tasks, even before the incorporation of sarcasm-detection pre-training. The integration of sarcasm knowledge into the model significantly reduces misclassifications of sarcastic text elements in SD, allowing our model to accurately predict 85% of texts that were previously misclassified without sarcasm-detection pre-training on in-domain SD. This enhancement contributes to an increase in the model's average macro F1-score. The CTSD task achieves performance comparable to that of the in-domain task, despite using a zero-shot fine-tuning approach, curtailing the lack of annotated samples for training unseen targets problem. Furthermore, our experiments reveal that the success of the transfer-learning framework depends on the correlation between the lexical attributes of the intermediate task (sarcasm detection) and the target task (SD).

The transition to a low-carbon economy demands efficient and sustainable energy-storage solutions, with hydrogen emerging as a promising clean-energy carrier and with metal hydrides recognized for their hydrogen-storage capacity. Here, we leverage machine learning (ML) to predict hydrogen-to-metal (H/M) ratios and solution energy by incorporating thermodynamic parameters and local lattice distortion (LLD) as key features. Our best-performing ML model provides improvements to H/M ratios and solution energies over a broad class of ternary alloys (easily extendable to multi-principal-element alloys), such as Ti-Nb-X (X = Mo, Cr, Hf, Ta, V, Zr) and Co-Ni-X (X = Al, Mg, V). Ti-Nb-Mo alloys reveal compositional effects in H-storage behavior, in particular Ti, Nb, and V enhance H-storage capacity, while Mo reduces H/M and hydrogen weight percent by 40-50%. We attributed to slow hydrogen kinetics in molybdenum rich alloys, which is validated by our pressure-composition isotherm (PCT) experiments on pure Ti and Ti5Mo95 alloys. Density functional theory (DFT) and molecular simulations also confirm that Ti and Nb promote H diffusion, whereas Mo hinders it, highlighting the interplay between electronic structure, lattice distortions, and hydrogen uptake. Notably, our Gradient Boosting Regression model identifies LLD as a critical factor in H/M predictions. To aid material selection, we present two periodic tables illustrating elemental effects on (a) H2 wt% and (b) solution energy, derived from ML, and provide a reference for identifying alloying elements that enhance hydrogen solubility and storage.

Improvements in language model capabilities are often attributed to increasing model size or training data, but in some cases smaller models trained on curated data or with different architectural decisions can outperform larger ones trained on more tokens. What accounts for this? To quantify the impact of these design choices, we meta-analyze 92 open-source pretrained models across a wide array of scales, including state-of-the-art open-weights models as well as less performant models and those with less conventional design decisions. We find that by incorporating features besides model size and number of training tokens, we can achieve a relative 3-28% increase in ability to predict downstream performance compared with using scale alone. Analysis of model design decisions reveal insights into data composition, such as the trade-off between language and code tasks at 15-25\% code, as well as the better performance of some architectural decisions such as choosing rotary over learned embeddings. Broadly, our framework lays a foundation for more systematic investigation of how model development choices shape final capabilities.