We present the results of the "Fast Calorimeter Simulation Challenge 2022" -- the CaloChallenge. We study state-of-the-art generative models on four calorimeter shower datasets of increasing dimensionality, ranging from a few hundred voxels to a few tens of thousand voxels. The 31 individual submissions span a wide range of current popular generative architectures, including Variational AutoEncoders (VAEs), Generative Adversarial Networks (GANs), Normalizing Flows, Diffusion models, and models based on Conditional Flow Matching. We compare all submissions in terms of quality of generated calorimeter showers, as well as shower generation time and model size. To assess the quality we use a broad range of different metrics including differences in 1-dimensional histograms of observables, KPD/FPD scores, AUCs of binary classifiers, and the log-posterior of a multiclass classifier. The results of the CaloChallenge provide the most complete and comprehensive survey of cutting-edge approaches to calorimeter fast simulation to date. In addition, our work provides a uniquely detailed perspective on the important problem of how to evaluate generative models. As such, the results presented here should be applicable for other domains that use generative AI and require fast and faithful generation of samples in a large phase space.

Computational molecular design -- the endeavor to design molecules, with various missions, aided by machine learning and molecular dynamics approaches, has been widely applied to create valuable new molecular entities, from small molecule therapeutics to protein biologics. In the small data regime, physics-based approaches model the interaction between the molecule being designed and proteins of key physiological functions, providing structural insights into the mechanism. When abundant data has been collected, a quantitative structure-activity relationship (QSAR) can be more directly constructed from experimental data, from which machine learning can distill key insights to guide the design of the next round of experiment design. Machine learning methodologies can also facilitate physical modeling, from improving the accuracy of force fields and extending them to unseen chemical spaces, to more directly enhancing the sampling on the conformational spaces. We argue that these techniques are mature enough to be applied to not just extend the longevity of life, but the beauty it manifests. In this perspective, we review the current frontiers in the research \& development of skin care products, as well as the statistical and physical toolbox applicable to addressing the challenges in this industry. Feasible interdisciplinary research projects are proposed to harness the power of machine learning tools to design innovative, effective, and inexpensive skin care products.

Flow matching (FM) is a family of training algorithms for fitting continuous normalizing flows (CNFs). A standard approach to FM, called conditional flow matching (CFM), exploits the fact that the marginal vector field of a CNF can be learned by fitting least-square regression to the so-called conditional vector field specified given one or both ends of the flow path. We show that viewing CFM training from a Bayesian decision theoretic perspective on parameter estimation opens the door to generalizations of CFM algorithms. We propose one such extension by introducing a CFM algorithm based on defining conditional probability paths given what we refer to as ``streams'', instances of latent stochastic paths that connect pairs of noise and observed data. Further, we advocate the modeling of these latent streams using Gaussian processes (GPs). The unique distributional properties of GPs, and in particular the fact that the velocity of a GP is still a GP, allows drawing samples from the resulting stream-augmented conditional probability path without simulating the actual streams, and hence the ``simulation-free" nature of CFM training is preserved. We show that this generalization of the CFM can substantially reduce the variance in the estimated marginal vector field at a moderate computational cost, thereby improving the quality of the generated samples under common metrics. Additionally, we show that adopting the GP on the streams allows for flexibly linking multiple related training data points (e.g., time series) and incorporating additional prior information. We empirically validate our claim through both simulations and applications to two hand-written image datasets.

Deep learning techniques have shown promise in many domain applications. This paper proposes a novel deep reservoir computing framework, termed deep recurrent stochastic configuration network (DeepRSCN) for modelling nonlinear dynamic systems. DeepRSCNs are incrementally constructed, with all reservoir nodes directly linked to the final output. The random parameters are assigned in the light of a supervisory mechanism, ensuring the universal approximation property of the built model. The output weights are updated online using the projection algorithm to handle the unknown dynamics. Given a set of training samples, DeepRSCNs can quickly generate learning representations, which consist of random basis functions with cascaded input and readout weights. Experimental results over a time series prediction, a nonlinear system identification problem, and two industrial data predictive analyses demonstrate that the proposed DeepRSCN outperforms the single-layer network in terms of modelling efficiency, learning capability, and generalization performance.

Artificial Intelligence (AI) techniques, particularly machine learning techniques, are rapidly transforming tactical operations by augmenting human decision-making capabilities. This paper explores AI-driven Human-Autonomy Teaming (HAT) as a transformative approach, focusing on how it empowers human decision-making in complex environments. While trust and explainability continue to pose significant challenges, our exploration focuses on the potential of AI-driven HAT to transform tactical operations. By improving situational awareness and supporting more informed decision-making, AI-driven HAT can enhance the effectiveness and safety of such operations. To this end, we propose a comprehensive framework that addresses the key components of AI-driven HAT, including trust and transparency, optimal function allocation between humans and AI, situational awareness, and ethical considerations. The proposed framework can serve as a foundation for future research and development in the field. By identifying and discussing critical research challenges and knowledge gaps in this framework, our work aims to guide the advancement of AI-driven HAT for optimizing tactical operations. We emphasize the importance of developing scalable and ethical AI-driven HAT systems that ensure seamless human-machine collaboration, prioritize ethical considerations, enhance model transparency through Explainable AI (XAI) techniques, and effectively manage the cognitive load of human operators.

Scientific discovery contributes largely to human society's prosperity, and recent progress shows that LLMs could potentially catalyze this process. However, it is still unclear whether LLMs can discover novel and valid hypotheses in chemistry. In this work, we investigate this central research question: Can LLMs automatically discover novel and valid chemistry research hypotheses given only a chemistry research background (consisting of a research question and/or a background survey), without limitation on the domain of the research question? After extensive discussions with chemistry experts, we propose an assumption that a majority of chemistry hypotheses can be resulted from a research background and several inspirations. With this key insight, we break the central question into three smaller fundamental questions. In brief, they are: (1) given a background question, whether LLMs can retrieve good inspirations; (2) with background and inspirations, whether LLMs can lead to hypothesis; and (3) whether LLMs can identify good hypotheses to rank them higher. To investigate these questions, we construct a benchmark consisting of 51 chemistry papers published in Nature, Science, or a similar level in 2024 (all papers are only available online since 2024). Every paper is divided by chemistry PhD students into three components: background, inspirations, and hypothesis. The goal is to rediscover the hypothesis, given only the background and a large randomly selected chemistry literature corpus consisting the ground truth inspiration papers, with LLMs trained with data up to 2023. We also develop an LLM-based multi-agent framework that leverages the assumption, consisting of three stages reflecting the three smaller questions. The proposed method can rediscover many hypotheses with very high similarity with the ground truth ones, covering the main innovations.

The synthesis of inorganic crystalline materials is essential for modern technology, especially in quantum materials development. However, designing efficient synthesis workflows remains a significant challenge due to the precise experimental conditions and extensive trial and error. Here, we present a framework using large language models (LLMs) to predict synthesis pathways for inorganic materials, including quantum materials. Our framework contains three models: LHS2RHS, predicting products from reactants; RHS2LHS, predicting reactants from products; and TGT2CEQ, generating full chemical equations for target compounds. Fine-tuned on a text-mined synthesis database, our model raises accuracy from under 40% with pretrained models, to under 80% using conventional fine-tuning, and further to around 90% with our proposed generalized Tanimoto similarity, while maintaining robust to additional synthesis steps. Our model further demonstrates comparable performance across materials with varying degrees of quantumness quantified using quantum weight, indicating that LLMs offer a powerful tool to predict balanced chemical equations for quantum materials discovery.

We assume accurate observation of battery state of charge (SOC) and precise speed curves when addressing the constrained optimal fuel consumption (COFC) problem via constrained reinforcement learning (CRL). However, in practice, SOC measurements are often distorted by noise or confidentiality protocols, and actual reference speeds may deviate from expectations. We aim to minimize fuel consumption while maintaining SOC balance under observational perturbations in SOC and speed. This work first worldwide uses seven training approaches to solve the COFC problem under five types of perturbations, including one based on a uniform distribution, one designed to maximize rewards, one aimed at maximizing costs, and one along with its improved version that seeks to decrease reward on Toyota Hybrid Systems (THS) under New European Driving Cycle (NEDC) condition. The result verifies that the six can successfully solve the COFC problem under observational perturbations, and we further compare the robustness and safety of these training approaches and analyze their impact on optimal fuel consumption.

The use of graph-based models had already been a key element in applications such as route planning (e.g., Dijkstra's algorithm) [3], community detection (e.g., clique percolation or Louvain algorithms) [4] or the analysis of complex networks such as biological and social networks [5, 6]. The representation of manifolds by means of graphs in the field of semi-supervised learning is another example of graph-powered applications [7]. Overall, the GSP framework [8] has enabled the use and development of novel techniques on data residing in graphs, thus emerging as an alternative to classical machine learning techniques that do not make explicit use of data structure. In this way, the graph topology, which represents the relationships between the graph's nodes, is fed to graph-based models that explicitly model the structure of the data [9]. A wide variety of concepts have been applied to signals defined over graphs, such as signal shift, translation, convolution, or filtering [10]. An important concept of the GSP is the notion of signal smoothness, also expressed via the total variation (TV) or the Dirichlet energy, which are quadratic forms and can be used to evaluate how a signal fits a given graph structure or vice-versa [11]. This idea is linked with the Graph Discrete Fourier Transform (GDFT) that makes use of the graph topology to obtain the graph Fourier basis and allow the computation of the transform coefficients of a graph signal and also led to the development of graph filters [12]. In the field of machine learning, graphs have been used as regularizers in optimization problems, e.g., the regularization of neural networks for semi-supervised learning tasks [13].

World modelling is essential for understanding and predicting the dynamics of complex systems by learning both spatial and temporal dependencies. However, current frameworks, such as Transformers and selective state-space models like Mambas, exhibit limitations in efficiently encoding spatial and temporal structures, particularly in scenarios requiring long-term high-dimensional sequence modelling. To address these issues, we propose a novel recurrent framework, the \textbf{FACT}ored \textbf{S}tate-space (\textbf{FACTS}) model, for spatial-temporal world modelling. The FACTS framework constructs a graph-structured memory with a routing mechanism that learns permutable memory representations, ensuring invariance to input permutations while adapting through selective state-space propagation. Furthermore, FACTS supports parallel computation of high-dimensional sequences. We empirically evaluate FACTS across diverse tasks, including multivariate time series forecasting and object-centric world modelling, demonstrating that it consistently outperforms or matches specialised state-of-the-art models, despite its general-purpose world modelling design.