We introduce RLang, a domain-specific language (DSL) for communicating domain knowledge to an RL agent. Unlike existing RL DSLs that ground to \textit{single} elements of a decision-making formalism (e.g., the reward function or policy), RLang can specify information about every element of a Markov decision process. We define precise syntax and grounding semantics for RLang, and provide a parser that grounds RLang programs to an algorithm-agnostic \textit{partial} world model and policy that can be exploited by an RL agent. We provide a series of example RLang programs demonstrating how different RL methods can exploit the resulting knowledge, encompassing model-free and model-based tabular algorithms, policy gradient and value-based methods, hierarchical approaches, and deep methods.

Machine learning (ML) refers to computer algorithms that predict a meaningful output or categorize complex systems based on a large amount of data. ML is applied in various areas including natural science, engineering, space exploration, and even gaming development. This review focuses on the use of machine learning in the field of chemical and biological oceanography. In the prediction of global fixed nitrogen levels, partial carbon dioxide pressure, and other chemical properties, the application of ML is a promising tool. Machine learning is also utilized in the field of biological oceanography to detect planktonic forms from various images (i.e., microscopy, FlowCAM, and video recorders), spectrometers, and other signal processing techniques. Moreover, ML successfully classified the mammals using their acoustics, detecting endangered mammalian and fish species in a specific environment. Most importantly, using environmental data, the ML proved to be an effective method for predicting hypoxic conditions and harmful algal bloom events, an essential measurement in terms of environmental monitoring. Furthermore, machine learning was used to construct a number of databases for various species that will be useful to other researchers, and the creation of new algorithms will help the marine research community better comprehend the chemistry and biology of the ocean.

Recent advancements in conversational large language models (LLMs), such as ChatGPT, have demonstrated remarkable promise in various domains, including drug discovery. However, existing works mainly focus on investigating the capabilities of conversational LLMs on chemical reaction and retrosynthesis. While drug editing, a critical task in the drug discovery pipeline, remains largely unexplored. To bridge this gap, we propose ChatDrug, a framework to facilitate the systematic investigation of drug editing using LLMs. ChatDrug jointly leverages a prompt module, a retrieval and domain feedback (ReDF) module, and a conversation module to streamline effective drug editing. We empirically show that ChatDrug reaches the best performance on 33 out of 39 drug editing tasks, encompassing small molecules, peptides, and proteins. We further demonstrate, through 10 case studies, that ChatDrug can successfully identify the key substructures (e.g., the molecule functional groups, peptide motifs, and protein structures) for manipulation, generating diverse and valid suggestions for drug editing. Promisingly, we also show that ChatDrug can offer insightful explanations from a domain-specific perspective, enhancing interpretability and enabling informed decision-making. This research sheds light on the potential of ChatGPT and conversational LLMs for drug editing. It paves the way for a more efficient and collaborative drug discovery pipeline, contributing to the advancement of pharmaceutical research and development.

Long-term planning and production scheduling are among the most critical tasks in the area of mining. The goal is to extract valuable ore from an orebody in a sequence that takes into account many mining and precedence constraints in a way that is economically efficient [1]. This is an important real-world optimisation problem that has been studied in the literature over many years. This includes mixed integer programming approaches based on block scheduling [2, 3]. Each block in a block model (a discretised spatial approximation of the mineral deposit) has a given estimated value based on the metal grade and the excavation cost. Other heuristic techniques include dealing with specific characteristics such as uncertainties of the problem [4-6]. Different software products that offer a variety of approaches for mine planning and extraction sequences are available [7, 8]. Evolutionary computation techniques have successfully been applied in the area of mining, in particular to large scale optimisation problems such as the cost efficient extraction of ore [9, 10], the ore processing and blending problem [11-15], and the large-scale open pit mine scheduling problem [16, 17]. Particle swarm algorithms were utilised to solve the capacity constrained open pit mining problem [18] and the transportation and layout problem of locating a crushing station in an open-pit mine [19].

This article presents the "PubChemQC B3LYP/6-31G*//PM6" dataset, containing electronic properties of 85,938,443 molecules. It includes orbitals, orbital energies, total energies, dipole moments, and other relevant properties. The dataset encompasses a wide range of molecules, from essential compounds to biomolecules up to 1000 molecular weight, covering 94.0% of the original PubChem Compound catalog (as of August 29, 2016). The electronic properties were calculated using the B3LYP/6-31G* and PM6 methods. The dataset is available in three formats: (i) GAMESS quantum chemistry program files, (ii) selected JSON output files, and (iii) a PostgreSQL database, enabling researchers to query molecular properties. Five sub-datasets offer more specific data. The first two subsets include molecules with C, H, O, and N, under 300 and 500 molecular weight respectively. The third and fourth subsets contain C, H, N, O, P, S, F, and Cl, under 300 and 500 molecular weight respectively. The fifth subset includes C, H, N, O, P, S, F, Cl, Na, K, Mg, and Ca, under 500 molecular weight. Coefficients of determination ranged from 0.892 (CHON500) to 0.803 (whole) for the HOMO-LUMO energy gap. These findings represent extensive investigations and can be utilized for drug discovery, material science, and other applications. The datasets are available under the Creative Commons Attribution 4.0 International license at https://nakatamaho.riken.jp/pubchemqc.riken.jp/b3lyp_pm6_datasets.html.

The accurate prediction of the two-phase heat transfer coefficient (HTC) as a function of working fluids, channel geometries and process conditions is key to the optimal design and operation of compact heat exchangers. Advances in artificial intelligence research have recently boosted the application of machine learning (ML) algorithms to obtain data-driven surrogate models for the HTC. For most supervised learning algorithms, the task is that of a nonlinear regression problem. Despite the fact that these models have been proven capable of outperforming traditional empirical correlations, they have key limitations such as overfitting the data, the lack of uncertainty estimation, and interpretability of the results. To address these limitations, in this paper, we use a multi-output Gaussian process regression (GPR) to estimate the HTC in microchannels as a function of the mass flow rate, heat flux, system pressure and channel diameter and length. The model is trained using the Brunel Two-Phase Flow database of high-fidelity experimental data. The advantages of GPR are data efficiency, the small number of hyperparameters to be trained (typically of the same order of the number of input dimensions), and the automatic trade-off between data fit and model complexity guaranteed by the maximization of the marginal likelihood (Bayesian approach). Our paper proposes research directions to improve the performance of the GPR-based model in extrapolation.

Compared with full client participation, partial client participation is a more practical scenario in federated learning, but it may amplify some challenges in federated learning, such as data heterogeneity. The lack of inactive clients' updates in partial client participation makes it more likely for the model aggregation to deviate from the aggregation based on full client participation. Training with large batches on individual clients is proposed to address data heterogeneity in general, but their effectiveness under partial client participation is not clear. Motivated by these challenges, we propose to develop a novel federated learning framework, referred to as FedAMD, for partial client participation. The core idea is anchor sampling, which separates partial participants into anchor and miner groups. Each client in the anchor group aims at the local bullseye with the gradient computation using a large batch. Guided by the bullseyes, clients in the miner group steer multiple near-optimal local updates using small batches and update the global model. By integrating the results of the two groups, FedAMD is able to accelerate the training process and improve the model performance. Measured by $\epsilon$-approximation and compared to the state-of-the-art methods, FedAMD achieves the convergence by up to $O(1/\epsilon)$ fewer communication rounds under non-convex objectives. Empirical studies on real-world datasets validate the effectiveness of FedAMD and demonstrate the superiority of the proposed algorithm: Not only does it considerably save computation and communication costs, but also the test accuracy significantly improves.

With an increase in aerial vehicle applications, passive deformable quadrotors are getting significant attention in the research community due to their potential to perform physical interaction tasks. Such quadrotors are capable of undergoing collisions, both planned and unplanned, which are harnessed to induce deformation and retain stability by dissipating collision energies. In this article, we utilize one such passive deforming quadrotor, XPLORER, to complete various contact-rich tasks by exploiting its compliant chassis via various impact-aware planning and control algorithms. At the core of these algorithms is a novel external wrench estimation technique developed specifically for the unique multi-linked structure of XPLORER's chassis. The external wrench information is then employed for designing interaction controllers to obtain three additional flight modes: static-wrench application, disturbance rejection and yielding to the disturbance. These modes are then incorporated into a novel online exploration scheme to enable navigation in unknown flight spaces with only tactile feedback and generate a map of the environment without requiring additional sensors. Experiments show the efficacy of this scheme to generate maps of the previously unexplored flight space with an accuracy of 96.72%. Finally, we develop a novel collision-aware trajectory planner (CATAAN) to generate minimum time maneuvers for waypoint tracking by integrating collision-induced state jumps for both elastic and inelastic cases. We experimentally validate that minimum time trajectories can be obtained with CATAAN leading to a 40.38% reduction of settling time accompanied by improved tracking performance of a root mean squared error in position within 0.5cm as compared to 3cm of conventional methods.

Pillars are important structural units used to ensure mining safety in underground hard rock mines. Therefore, precise predictions regarding the stability of underground pillars are required. One common index that is often used to assess pillar stability is the Safety Factor (SF). Unfortunately, such crisp boundaries in pillar stability assessment using SF are unreliable. This paper presents a novel application of Artificial Neural Network-Backpropagation (ANN-BP) and Deep Ensemble Learning for pillar stability classification. There are three types of ANN-BP used for the classification of pillar stability distinguished by their activation functions: ANN-BP ReLU, ANN-BP ELU, and ANN-BP GELU. This research also presents a new labeling alternative for pillar stability by considering its suitability with the SF. Thus, pillar stability is expanded into four categories: failed with a suitable safety factor, intact with a suitable safety factor, failed without a suitable safety factor, and intact without a suitable safety factor. There are five inputs used for each model: pillar width, mining height, bord width, depth to floor, and ratio. The results showed that the ANN-BP model with Ensemble Learning could improve ANN-BP performance with an average accuracy of 86.48% and an F_2-score of 96.35% for the category of failed with a suitable safety factor.

Large language models (LLMs) providing generative AI have become popular to support software engineers in creating, summarizing, optimizing, and documenting source code. It is still unknown how LLMs can support control engineers using typical control programming languages in programming tasks. Researchers have explored GitHub CoPilot or DeepMind AlphaCode for source code generation but did not yet tackle control logic programming. The contribution of this paper is an exploratory study, for which we created 100 LLM prompts in 10 representative categories to analyze control logic generation for of PLCs and DCS from natural language. We tested the prompts by generating answers with ChatGPT using the GPT-4 LLM. It generated syntactically correct IEC 61131-3 Structured Text code in many cases and demonstrated useful reasoning skills that could boost control engineer productivity. Our prompt collection is the basis for a more formal LLM benchmark to test and compare such models for control logic generation.