Density-functional theory with extended Hubbard functionals (DFT+$U$+$V$) provides a robust framework to accurately describe complex materials containing transition-metal or rare-earth elements. It does so by mitigating self-interaction errors inherent to semi-local functionals which are particularly pronounced in systems with partially-filled $d$ and $f$ electronic states. However, achieving accuracy in this approach hinges upon the accurate determination of the on-site $U$ and inter-site $V$ Hubbard parameters. In practice, these are obtained either by semi-empirical tuning, requiring prior knowledge, or, more correctly, by using predictive but expensive first-principles calculations. Here, we present a machine learning model based on equivariant neural networks which uses atomic occupation matrices as descriptors, directly capturing the electronic structure, local chemical environment, and oxidation states of the system at hand. We target here the prediction of Hubbard parameters computed self-consistently with iterative linear-response calculations, as implemented in density-functional perturbation theory (DFPT), and structural relaxations. Remarkably, when trained on data from 11 materials spanning various crystal structures and compositions, our model achieves mean absolute relative errors of 3% and 5% for Hubbard $U$ and $V$ parameters, respectively. By circumventing computationally expensive DFT or DFPT self-consistent protocols, our model significantly expedites the prediction of Hubbard parameters with negligible computational overhead, while approaching the accuracy of DFPT. Moreover, owing to its robust transferability, the model facilitates accelerated materials discovery and design via high-throughput calculations, with relevance for various technological applications.

We consider the problem of optimizing initial conditions and timing in dynamical systems governed by unknown ordinary differential equations (ODEs), where evaluating different initial conditions is costly and there are constraints on observation times. To identify the optimal conditions within several trials, we introduce a few-shot Bayesian Optimization (BO) framework based on the system's prior information. At the core of our approach is the System-Aware Neural ODE Processes (SANODEP), an extension of Neural ODE Processes (NODEP) designed to meta-learn ODE systems from multiple trajectories using a novel context embedding block. Additionally, we propose a multi-scenario loss function specifically for optimization purposes. Our two-stage BO framework effectively incorporates search space constraints, enabling efficient optimization of both initial conditions and observation timings. We conduct extensive experiments showcasing SANODEP's potential for few-shot BO. We also explore SANODEP's adaptability to varying levels of prior information, highlighting the trade-off between prior flexibility and model fitting accuracy.

In this paper, an improved method for VR user experience prediction is investigated by introducing a sparrow search algorithm and a random forest algorithm improved by an iterative local search-optimised sparrow search algorithm. The study firstly conducted a statistical analysis of the data, and then trained and tested using the traditional random forest model, the random forest model improved by the sparrow search algorithm, and the random forest algorithm improved based on the iterative local search-sparrow search algorithm, respectively. The results show that the traditional random forest model has a prediction accuracy of 93% on the training set but only 73.3% on the test set, which is poor in generalisation; whereas the model improved by the sparrow search algorithm has a prediction accuracy of 94% on the test set, which is improved compared with the traditional model. What is more noteworthy is that the improved model based on the iterative local search-sparrow search algorithm achieves 100% accuracy on both the training and test sets, which is significantly better than the other two methods. These research results provide new ideas and methods for VR user experience prediction, especially the improved model based on the iterative local search-sparrow search algorithm performs well and is able to more accurately predict and classify the user's VR experience. In the future, the application of this method in other fields can be further explored, and its effectiveness can be verified through real cases to promote the development of AI technology in the field of user experience.

In recent years, as machine learning, particularly for vision and language understanding, has been improved, research in embedded AI has also evolved. VOYAGER is a well-known LLM-based embodied AI that enables autonomous exploration in the Minecraft world, but it has issues such as underutilization of visual data and insufficient functionality as a world model. In this research, the possibility of utilizing visual data and the function of LLM as a world model were investigated with the aim of improving the performance of embodied AI. The experimental results revealed that LLM can extract necessary information from visual data, and the utilization of the information improves its performance as a world model. It was also suggested that devised prompts could bring out the LLM's function as a world model.

Generative models hold great promise for small molecule discovery, significantly increasing the size of search space compared to traditional in silico screening libraries. However, most existing machine learning methods for small molecule generation suffer from poor synthesizability of candidate compounds, making experimental validation difficult. In this paper we propose Reaction-GFlowNet (RGFN), an extension of the GFlowNet framework that operates directly in the space of chemical reactions, thereby allowing out-of-the-box synthesizability while maintaining comparable quality of generated candidates. We demonstrate that with the proposed set of reactions and building blocks, it is possible to obtain a search space of molecules orders of magnitude larger than existing screening libraries coupled with low cost of synthesis. We also show that the approach scales to very large fragment libraries, further increasing the number of potential molecules. We demonstrate the effectiveness of the proposed approach across a range of oracle models, including pretrained proxy models and GPU-accelerated docking.

Recent SO(3)-equivariant models embedded a molecule as a set of single atoms fixed in the three-dimensional space, which is analogous to a ball-and-stick view. This perspective provides a concise view of atom arrangements, however, the surrounding electron density cannot be represented and its polarization effects may be underestimated. To overcome this limitation, we propose \textit{Neural Polarization}, a novel method extending equivariant network by embedding each atom as a pair of fixed and moving points. Motivated by density functional theory, Neural Polarization represents molecules as a space-filling view which includes an electron density, in contrast with a ball-and-stick view. Neural Polarization can flexibly be applied to most type of existing equivariant models. We showed that Neural Polarization can improve prediction performances of existing models over a wide range of targets. Finally, we verified that our method can improve the expressiveness and equivariance in terms of mathematical aspects.

Creation of nanomaterials with specific morphology remains a complex experimental process, even though there is a growing demand for these materials in various industry sectors. This study explores the potential of AI to predict the morphology of nanoparticles within the data availability constraints. For that, we first generated a new multi-modal dataset that is double the size of analogous studies. Then, we systematically evaluated performance of classical machine learning and large language models in prediction of nanomaterial shapes and sizes. Finally, we prototyped a text-to-image system, discussed the obtained empirical results, as well as the limitations and promises of existing approaches.

Recent research trends in computational biology have increasingly focused on integrating text and bio-entity modeling, especially in the context of molecules and proteins. However, previous efforts like BioT5 faced challenges in generalizing across diverse tasks and lacked a nuanced understanding of molecular structures, particularly in their textual representations (e.g., IUPAC). This paper introduces BioT5+, an extension of the BioT5 framework, tailored to enhance biological research and drug discovery. BioT5+ incorporates several novel features: integration of IUPAC names for molecular understanding, inclusion of extensive bio-text and molecule data from sources like bioRxiv and PubChem, the multi-task instruction tuning for generality across tasks, and a numerical tokenization technique for improved processing of numerical data. These enhancements allow BioT5+ to bridge the gap between molecular representations and their textual descriptions, providing a more holistic understanding of biological entities, and largely improving the grounded reasoning of bio-text and bio-sequences. The model is pre-trained and fine-tuned with a large number of experiments, including \emph{3 types of problems (classification, regression, generation), 15 kinds of tasks, and 21 total benchmark datasets}, demonstrating the remarkable performance and state-of-the-art results in most cases. BioT5+ stands out for its ability to capture intricate relationships in biological data, thereby contributing significantly to bioinformatics and computational biology. Our code is available at \url{https://github.com/QizhiPei/BioT5}.

The advancements in precision agriculture are vital to support the increasing demand for global food supply. Precision spot spraying is a major step towards reducing chemical usage for pest and weed control in agriculture. A novel spot spraying algorithm that autonomously detects weeds and performs trajectory planning for the sprayer nozzle has been proposed. Furthermore, this research introduces a vision-based autonomous navigation system that operates through the detected crop row, effectively synchronizing with an autonomous spraying algorithm. This proposed system is characterized by its cost effectiveness that enable the autonomous spraying of herbicides onto detected weeds.

Solvation free energy, and notably hydration free energy, is generally recognized as a fundamental thermodynamic quantity of interest in computational chemistry. Defined as the work done when transferring a molecule from the gas phase to the solution (water in the case of hydration free energy), it enables the computation of several key physicochemical properties of molecules, such as solubility, partition coefficients, activity coefficients, and binding free energies in solutions [1, 2]. These properties are of great importance to the pharmaceutical, environmental, and materials sciences [3-9], prompting the organization of blind prediction SAMPL challenges [10-12] with hydration free energy as one of the main targets. In addition, Mobley et al. compiled and curated a FreeSolv database of experimentally measured hydration free energies for small neutral molecules in water [13, 14]. A wide spectrum of methods is available to calculate solvation free energy, ranging from traditional approaches such as continuum solvation models [15, 16] to recent machine learning (ML) algorithms [17-26] and their combinations [27-29]. The alchemical methods with Molecular Dynamics (MD) simulations [14, 30, 31] are typically assumed to be highly accurate but computationally expensive [32, 33]. However, both the fidelity and the efficiency highly depend on the explicitly treated degrees of freedom and the employed potential energy model.