The latest advancements in machine learning, specifically in foundation models, are revolutionizing the frontiers of existing software engineering (SE) processes. This is a bi-directional phenomona, where 1) software systems are now challenged to provide AI-enabled features to their users, and 2) AI is used to automate tasks within the software development lifecycle. In an era where sustainability is a pressing societal concern, our community needs to adopt a long-term plan enabling a conscious transformation that aligns with environmental sustainability values. In this paper, we reflect on the impact of adopting environmentally friendly practices to create AI-enabled software systems and make considerations on the environmental impact of using foundation models for software development.

Large language models (LLMs) are emerging as a powerful tool in chemistry across multiple domains. In chemistry, LLMs are able to accurately predict properties, design new molecules, optimize synthesis pathways, and accelerate drug and material discovery. A core emerging idea is combining LLMs with chemistry-specific tools like synthesis planners and databases, leading to so-called "agents." This review covers LLMs' recent history, current capabilities, design, challenges specific to chemistry, and future directions. Particular attention is given to agents and their emergence as a cross-chemistry paradigm. Agents have proven effective in diverse domains of chemistry, but challenges remain. It is unclear if creating domain-specific versus generalist agents and developing autonomous pipelines versus "co-pilot" systems will accelerate chemistry. An emerging direction is the development of multi-agent systems using a human-in-the-loop approach. Due to the incredibly fast development of this field, a repository has been built to keep track of the latest studies: https://github.com/ur-whitelab/LLMs-in-science.

We propose a general way to integrate procedural knowledge of a domain into deep learning models. We apply it to the case of video prediction, building on top of object-centric deep models and show that this leads to a better performance than using data-driven models alone. We develop an architecture that facilitates latent space disentanglement in order to use the integrated procedural knowledge, and establish a setup that allows the model to learn the procedural interface in the latent space using the downstream task of video prediction. We contrast the performance to a state-of-the-art data-driven approach and show that problems where purely data-driven approaches struggle can be handled by using knowledge about the domain, providing an alternative to simply collecting more data.

Reinforcement learning (RL) has proven to be well-performed and general-purpose in the inventory control (IC). However, further improvement of RL algorithms in the IC domain is impeded due to two limitations of online experience. First, online experience is expensive to acquire in real-world applications. With the low sample efficiency nature of RL algorithms, it would take extensive time to train the RL policy to convergence. Second, online experience may not reflect the true demand due to the lost sales phenomenon typical in IC, which makes the learning process more challenging. To address the above challenges, we propose a decision framework that combines reinforcement learning with feedback graph (RLFG) and intrinsically motivated exploration (IME) to boost sample efficiency. In particular, we first take advantage of the inherent properties of lost-sales IC problems and design the feedback graph (FG) specially for lost-sales IC problems to generate abundant side experiences aid RL updates. Then we conduct a rigorous theoretical analysis of how the designed FG reduces the sample complexity of RL methods. Based on the theoretical insights, we design an intrinsic reward to direct the RL agent to explore to the state-action space with more side experiences, further exploiting FG's power. Experimental results demonstrate that our method greatly improves the sample efficiency of applying RL in IC. Our code is available at https://anonymous.4open.science/r/RLIMFG4IC-811D/

With climate extremes' rising frequency and intensity, robust analytical tools are crucial to predict their impacts on terrestrial ecosystems. Machine learning techniques show promise but require well-structured, high-quality, and curated analysis-ready datasets. Earth observation datasets comprehensively monitor ecosystem dynamics and responses to climatic extremes, yet the data complexity can challenge the effectiveness of machine learning models. Despite recent progress in deep learning to ecosystem monitoring, there is a need for datasets specifically designed to analyse compound heatwave and drought extreme impact. Here, we introduce the DeepExtremeCubes database, tailored to map around these extremes, focusing on persistent natural vegetation. It comprises over 40,000 spatially sampled small data cubes (i.e. minicubes) globally, with a spatial coverage of 2.5 by 2.5 km. Each minicube includes (i) Sentinel-2 L2A images, (ii) ERA5-Land variables and generated extreme event cube covering 2016 to 2022, and (iii) ancillary land cover and topography maps. The paper aims to (1) streamline data accessibility, structuring, pre-processing, and enhance scientific reproducibility, and (2) facilitate biosphere dynamics forecasting in response to compound extremes.

In the online knapsack problem, the goal is to pack items arriving online with different values and weights into a capacity-limited knapsack to maximize the total value of the accepted items. We study \textit{learning-augmented} algorithms for this problem, which aim to use machine-learned predictions to move beyond pessimistic worst-case guarantees. Existing learning-augmented algorithms for online knapsack consider relatively complicated prediction models that give an algorithm substantial information about the input, such as the total weight of items at each value. In practice, such predictions can be error-sensitive and difficult to learn. Motivated by this limitation, we introduce a family of learning-augmented algorithms for online knapsack that use \emph{succinct predictions}. In particular, the machine-learned prediction given to the algorithm is just a single value or interval that estimates the minimum value of any item accepted by an offline optimal solution. By leveraging a relaxation to online \emph{fractional} knapsack, we design algorithms that can leverage such succinct predictions in both the trusted setting (i.e., with perfect prediction) and the untrusted setting, where we prove that a simple meta-algorithm achieves a nearly optimal consistency-robustness trade-off. Empirically, we show that our algorithms significantly outperform baselines that do not use predictions and often outperform algorithms based on more complex prediction models.

Studying the sun's outer atmosphere is challenging due to its complex magnetic fields impacting solar activities. Magnetohydrodynamics (MHD) simulations help model these interactions but are extremely time-consuming (usually on a scale of days). Our research applies the Fourier Neural Operator (FNO) to accelerate the coronal magnetic field modeling, specifically, the Bifrost MHD model. We apply Tensorized FNO (TFNO) to generate solutions from partial differential equations (PDEs) over a 3D domain efficiently. TFNO's performance is compared with other deep learning methods, highlighting its accuracy and scalability. Physics analysis confirms that TFNO is reliable and capable of accelerating MHD simulations with high precision. This advancement improves efficiency in data handling, enhances predictive capabilities, and provides a better understanding of magnetic topologies.

Long-term time series forecasting (LTSF) provides longer insights into future trends and patterns. Over the past few years, deep learning models especially Transformers have achieved advanced performance in LTSF tasks. However, LTSF faces inherent challenges such as long-term dependencies capturing and sparse semantic characteristics. Recently, a new state space model (SSM) named Mamba is proposed. With the selective capability on input data and the hardware-aware parallel computing algorithm, Mamba has shown great potential in balancing predicting performance and computational efficiency compared to Transformers. To enhance Mamba's ability to preserve historical information in a longer range, we design a novel Mamba+ block by adding a forget gate inside Mamba to selectively combine the new features with the historical features in a complementary manner. Furthermore, we apply Mamba+ both forward and backward and propose Bi-Mamba+, aiming to promote the model's ability to capture interactions among time series elements. Additionally, multivariate time series data in different scenarios may exhibit varying emphasis on intra- or inter-series dependencies. Therefore, we propose a series-relation-aware decider that controls the utilization of channel-independent or channel-mixing tokenization strategy for specific datasets. Extensive experiments on 8 real-world datasets show that our model achieves more accurate predictions compared with state-of-the-art methods.

Convolutional neural networks (CNN) and Transformers have made impressive progress in the field of remote sensing change detection (CD). However, both architectures have inherent shortcomings: CNN are constrained by a limited receptive field that may hinder their ability to capture broader spatial contexts, while Transformers are computationally intensive, making them costly to train and deploy on large datasets. Recently, the Mamba architecture, based on state space models, has shown remarkable performance in a series of natural language processing tasks, which can effectively compensate for the shortcomings of the above two architectures. In this paper, we explore for the first time the potential of the Mamba architecture for remote sensing CD tasks. We tailor the corresponding frameworks, called MambaBCD, MambaSCD, and MambaBDA, for binary change detection (BCD), semantic change detection (SCD), and building damage assessment (BDA), respectively. All three frameworks adopt the cutting-edge Visual Mamba architecture as the encoder, which allows full learning of global spatial contextual information from the input images. For the change decoder, which is available in all three architectures, we propose three spatio-temporal relationship modeling mechanisms, which can be naturally combined with the Mamba architecture and fully utilize its attribute to achieve spatio-temporal interaction of multi-temporal features, thereby obtaining accurate change information. On five benchmark datasets, our proposed frameworks outperform current CNN- and Transformer-based approaches without using any complex training strategies or tricks, fully demonstrating the potential of the Mamba architecture in CD tasks. Further experiments show that our architecture is quite robust to degraded data. The source code will be available in https://github.com/ChenHongruixuan/MambaCD

The rapid advancement of large language models (LLMs) has led to significant improvements in natural language processing but also poses challenges due to their high computational and energy demands. This paper introduces a series of research efforts focused on Super Tiny Language Models (STLMs), which aim to deliver high performance with significantly reduced parameter counts. We explore innovative techniques such as byte-level tokenization with a pooling mechanism, weight tying, and efficient training strategies. These methods aim to significantly reduce reduce the parameter count compared to traditional models -- in future works, we aim to build on these in a way that maintains and improves upon the performance of base transformer models. This series of papers will explore into various subproblems, including tokenizer-free models, self-play based training, and alternative training objectives. We will target models with 10M, 50M, and 100M parameters. Our ultimate goal is to make high-performance language models more accessible and practical for a wide range of applications.