The short-loading cycle is a repetitive task performed in high quantities, making it a great alternative for automation. In the short-loading cycle, an expert operator navigates towards a pile, fills the bucket with material, navigates to a dump truck, and dumps the material into the tipping body. The operator has to balance the productivity goal while minimising the fuel usage, to maximise the overall efficiency of the cycle. In addition, difficult interactions, such as the tyre-to-surface interaction further complicate the cycle. These types of hard-to-model interactions that can be difficult to address with rule-based systems, together with the efficiency requirements, motivate us to examine the potential of data-driven approaches. In this paper, the possibility of teaching an agent through reinforcement learning to approach a dump truck's tipping body and get in position to dump material in the tipping body is examined. The agent is trained in a 3D simulated environment to perform a simplified navigation task. The trained agent is directly transferred to a real vehicle, to perform the same task, with no additional training. The results indicate that the agent can successfully learn to navigate towards the dump truck with a limited amount of control signals in simulation and when transferred to a real vehicle, exhibits the correct behaviour.

Solving systems of linear equations is a fundamental problem, but it can be computationally intensive for classical algorithms in high dimensions. Existing quantum algorithms can achieve exponential speedups for the quantum linear system problem (QLSP) in terms of the problem dimension, but even such a theoretical advantage is bottlenecked by the condition number of the coefficient matrix. In this work, we propose a new quantum algorithm for QLSP inspired by the classical proximal point algorithm (PPA). Our proposed method can be viewed as a meta-algorithm that allows inverting a modified matrix via an existing \texttt{QLSP\_solver}, thereby directly approximating the solution vector instead of approximating the inverse of the coefficient matrix. By carefully choosing the step size $\eta$, the proposed algorithm can effectively precondition the linear system to mitigate the dependence on condition numbers that hindered the applicability of previous approaches.

Large language models (LLMs) have shown increasing capability in problem-solving and decision-making, largely based on the step-by-step chain-of-thought reasoning processes. However, it has been increasingly challenging to evaluate the reasoning capability of LLMs. Concretely, existing outcome-based benchmarks begin to saturate and become less sufficient to monitor the progress. To this end, we present a process-based benchmark MR-BEN that demands a meta reasoning skill, where LMs are asked to locate and analyse potential errors in automatically generated reasoning steps. MR-BEN is a comprehensive benchmark comprising 5,975 questions collected from human experts, covering various subjects such as physics, chemistry, logic, coding, and more. Through our designed metrics for assessing meta-reasoning on this benchmark, we identify interesting limitations and weaknesses of current LLMs (open-source and closed-source models). For example, open-source models are seemingly comparable to GPT-4 on outcome-based benchmarks, but they lag far behind on our benchmark, revealing the underlying reasoning capability gap between them. Our dataset and codes are available on https://randolph-zeng.github.io/Mr-Ben.github.io/.

Discovering new materials can have significant scientific and technological implications but remains a challenging problem today due to the enormity of the chemical space. Recent advances in machine learning have enabled data-driven methods to rapidly screen or generate promising materials, but these methods still depend heavily on very large quantities of training data and often lack the flexibility and chemical understanding often desired in materials discovery. We introduce LLMatDesign, a novel language-based framework for interpretable materials design powered by large language models (LLMs). LLMatDesign utilizes LLM agents to translate human instructions, apply modifications to materials, and evaluate outcomes using provided tools. By incorporating self-reflection on its previous decisions, LLMatDesign adapts rapidly to new tasks and conditions in a zero-shot manner. A systematic evaluation of LLMatDesign on several materials design tasks, in silico, validates LLMatDesign's effectiveness in developing new materials with user-defined target properties in the small data regime. Our framework demonstrates the remarkable potential of autonomous LLM-guided materials discovery in the computational setting and towards self-driving laboratories in the future.

Molecular dynamics plays a pivotal role in elucidating the dynamic behavior of molecules, providing essential insights into the temporal evolution of complex systems, such as understanding the conformational changes, interactions, and thermodynamic properties of molecules. It is thus important for fields ranging from drug discovery to materials science. The potential energy surface serves as the underlying landscape dictating the dynamics of a molecular system, and making an accurate representation of it is crucial for studying the dynamics of molecules through numerical simulations. Ab initio methods like Density Functional Theory (DFT) provide high accuracy by accounting for the electronic structure of atoms. Yet their high computational demands pose a significant challenge for efficient utilization, particularly in the context of large many-body systems. On the other hand, forces can be computed using empirical interatomic potentials tailored to specific environments, bypassing the electronic structures of the system. This approach significantly reduces the computational cost compared to ab initio methods. As there is a wide variety of interactions in molecular systems (bonded or non-bonded interactions), finding the appropriate functional forms can be challenging.

Multimodal Large Language Models (MLLMs) have seen growing adoption across various scientific disciplines. These advancements encourage the investigation of molecule-text modeling within synthetic chemistry, a field dedicated to designing and conducting chemical reactions to synthesize new compounds with desired properties and applications. Current approaches, however, often neglect the critical role of multiple molecule graph interaction in understanding chemical reactions, leading to suboptimal performance in synthetic chemistry tasks. This study introduces PRESTO(Progressive Pretraining Enhances Synthetic Chemistry Outcomes), a new framework that bridges the molecule-text modality gap by integrating a comprehensive benchmark of pretraining strategies and dataset configurations. It progressively improves multimodal LLMs through cross-modal alignment and multi-graph understanding. Our extensive experiments demonstrate that PRESTO offers competitive results in downstream synthetic chemistry tasks. The code can be found at https://github.com/IDEA-XL/PRESTO.

Accurate representation of procedures in restricted scenarios, such as non-standardized scientific experiments, requires precise depiction of constraints. Unfortunately, Domain-specific Language (DSL), as an effective tool to express constraints structurally, often requires case-by-case hand-crafting, necessitating customized, labor-intensive efforts. To overcome this challenge, we introduce the AutoDSL framework to automate DSL-based constraint design across various domains. Utilizing domain specified experimental protocol corpora, AutoDSL optimizes syntactic constraints and abstracts semantic constraints. Quantitative and qualitative analyses of the DSLs designed by AutoDSL across five distinct domains highlight its potential as an auxiliary module for language models, aiming to improve procedural planning and execution.

Machine Learning (ML) for Mineral Prospectivity Mapping (MPM) remains a challenging problem as it requires the analysis of associations between large-scale multi-modal geospatial data and few historical mineral commodity observations (positive labels). Recent MPM works have explored Deep Learning (DL) as a modeling tool with more representation capacity. However, these overparameterized methods may be more prone to overfitting due to their reliance on scarce labeled data. While a large quantity of unlabeled geospatial data exists, no prior MPM works have considered using such information in a self-supervised manner. Our MPM approach uses a masked image modeling framework to pretrain a backbone neural network in a self-supervised manner using unlabeled geospatial data alone. After pretraining, the backbone network provides feature extraction for downstream MPM tasks. We evaluated our approach alongside existing methods to assess mineral prospectivity of Mississippi Valley Type (MVT) and Clastic-Dominated (CD) Lead-Zinc deposits in North America and Australia. Our results demonstrate that self-supervision promotes robustness in learned features, improving prospectivity predictions. Additionally, we leverage explainable artificial intelligence techniques to demonstrate that individual predictions can be interpreted from a geological perspective.

Large Language Models (LLMs) have demonstrated impressive capabilities for generalizing in unseen tasks. In the Named Entity Recognition (NER) task, recent advancements have seen the remarkable improvement of LLMs in a broad range of entity domains via instruction tuning, by adopting entity-centric schema. In this work, we explore the potential enhancement of the existing methods by incorporating negative instances into training. Our experiments reveal that negative instances contribute to remarkable improvements by (1) introducing contextual information, and (2) clearly delineating label boundaries. Furthermore, we introduce an efficient longest common subsequence (LCS) matching algorithm, which is tailored to transform unstructured predictions into structured entities. By integrating these components, we present GNER, a Generative NER system that shows improved zero-shot performance across unseen entity domains. Our comprehensive evaluation illustrates our system's superiority, surpassing state-of-the-art (SoTA) methods by 9 $F_1$ score in zero-shot evaluation.

Significant advancements in the field of wood species identification are needed worldwide to support sustainable timber trade. In this work we contribute to automate the identification of wood species via high-resolution macroscopic images of timber. The main challenge of this problem is that fine-grained patterns in timber are crucial in order to accurately identify wood species, and these patterns are not properly learned by traditional convolutional neural networks (CNNs) trained on low/medium resolution images. We propose a Timber Deep Learning Identification with Patch-based Inference Voting methodology, abbreviated TDLI-PIV methodology. Our proposal exploits the concept of patching and the availability of high-resolution macroscopic images of timber in order to overcome the inherent challenges that CNNs face in timber identification. The TDLI-PIV methodology is able to capture fine-grained patterns in timber and, moreover, boosts robustness and prediction accuracy via a collaborative voting inference process. In this work we also introduce a new data set of marcroscopic images of timber, called GOIMAI-Phase-I, which has been obtained using optical magnification in order to capture fine-grained details, which contrasts to the other datasets that are publicly available. More concretely, images in GOIMAI-Phase-I are taken with a smartphone with a 24x magnifying lens attached to the camera. Our data set contains 2120 images of timber and covers 37 legally protected wood species. Our experiments have assessed the performance of the TDLI-PIV methodology, involving the comparison with other methodologies available in the literature, exploration of data augmentation methods and the effect that the dataset size has on the accuracy of TDLI-PIV.