Recent advancements in equivariant deep models have shown promise in accurately predicting atomic potentials and force fields in molecular dynamics simulations. Using spherical harmonics (SH) and tensor products (TP), these equivariant networks gain enhanced physical understanding, like symmetries and many-body interactions. Beyond encoding physical insights, SH and TP are also crucial to represent equivariant polynomial functions. In this work, we analyze the equivariant polynomial functions for the equivariant architecture, and introduce a novel equivariant network, named PACE. The proposed PACE utilizes edge booster and the Atomic Cluster Expansion (ACE) technique to approximate a greater number of $SE(3) \times S_n$ equivariant polynomial functions with enhanced degrees. As experimented in commonly used benchmarks, PACE demonstrates state-of-the-art performance in predicting atomic energy and force fields, with robust generalization capability across various geometric distributions under molecular dynamics (MD) across different temperature conditions. Our code is publicly available as part of the AIRS library https://github.com/divelab/AIRS/.

In this paper we consider the contextual bandit problem with a finite (or infinite and clustered) context set. We consider the fully adversarial problem in which, apart from having bounded losses, there are no assumptions whatsoever on the generation of the contexts and losses. In our problem we assume that the context set is partitioned into a set of protected groups. At the start of each trial we are given a probability distribution over the context set and are required (on that trial) to be fair with respect to that distribution, in that if the context (for that trial) was drawn from the distribution then our choice of action would be unbiased towards any protected group. We develop an algorithm FexEx for this problem which has remarkable efficiency, having a space and per-trial time complexity at most linear in the dimensionality of the policy space. FexEx can handle non-stationarity, in that its regret can be bounded with respect to any sequence of policies satisfying the fairness constraints. For such a sequence the regret bound of FexEx is essentially the same as that of running Exp3.S for each context independently (an approach that does not satisfy the fairness constraints).

The training or fine-tuning of machine learning, vision, and language models is often implemented as a pipeline: a sequence of stages encompassing data preparation, model training and evaluation. In this paper, we exploit pipeline structures to reduce the cost of hyperparameter tuning for model training/fine-tuning, which is particularly valuable for language models given their high costs in GPU-days. We propose a "memoization-aware" Bayesian Optimization (BO) algorithm, EEIPU, that works in tandem with a pipeline caching system, allowing it to evaluate significantly more hyperparameter candidates per GPU-day than other tuning algorithms. The result is better-quality hyperparameters in the same amount of search time, or equivalently, reduced search time to reach the same hyperparameter quality. In our benchmarks on machine learning (model ensembles), vision (convolutional architecture) and language (T5 architecture) pipelines, we compare EEIPU against recent BO algorithms: EEIPU produces an average of $103\%$ more hyperparameter candidates (within the same budget), and increases the validation metric by an average of $108\%$ more than other algorithms (where the increase is measured starting from the end of warm-up iterations).

The Hopfield model provides a mathematically idealized yet insightful framework for understanding the mechanisms of memory storage and retrieval in the human brain. This model has inspired four decades of extensive research on learning and retrieval dynamics, capacity estimates, and sequential transitions among memories. Notably, the role and impact of external inputs has been largely underexplored, from their effects on neural dynamics to how they facilitate effective memory retrieval. To bridge this gap, we propose a novel dynamical system framework in which the external input directly influences the neural synapses and shapes the energy landscape of the Hopfield model. This plasticity-based mechanism provides a clear energetic interpretation of the memory retrieval process and proves effective at correctly classifying highly mixed inputs. Furthermore, we integrate this model within the framework of modern Hopfield architectures, using this connection to elucidate how current and past information are combined during the retrieval process. Finally, we embed both the classic and the new model in an environment disrupted by noise and compare their robustness during memory retrieval.

The interest in developing small language models (SLM) for on-device deployment is fast growing. However, the existing SLM design hardly considers the device hardware characteristics. Instead, this work presents a simple yet effective principle for SLM design: architecture searching for (near-)optimal runtime efficiency before pre-training. Guided by this principle, we develop PhoneLM SLM family (currently with 0.5B and 1.5B versions), that acheive the state-of-the-art capability-efficiency tradeoff among those with similar parameter size. We fully open-source the code, weights, and training datasets of PhoneLM for reproducibility and transparency, including both base and instructed versions. We also release a finetuned version of PhoneLM capable of accurate Android Intent invocation, and an end-to-end Android demo. All materials are available at https://github.com/UbiquitousLearning/PhoneLM.

South Africa stands at a crucial juncture, grappling with interwoven socio-economic challenges such as poverty, inequality, unemployment, and the looming climate crisis. The government's Just Transition framework aims to enhance climate resilience, achieve net-zero greenhouse gas emissions by 2050, and promote social inclusion and poverty eradication. According to the Presidential Commission on the Fourth Industrial Revolution, artificial intelligence technologies offer significant promise in addressing these challenges. This paper explores the overlooked potential of Reinforcement Learning (RL) in supporting South Africa's Just Transition. It examines how RL can enhance agriculture and land-use practices, manage complex, decentralised energy networks, and optimise transportation and logistics, thereby playing a critical role in achieving a just and equitable transition to a low-carbon future for all South Africans. We provide a roadmap as to how other researchers in the field may be able to contribute to these pressing problems.

Societal and industrial infrastructures and systems increasingly leverage sensors that emit correlated time series. Forecasting of future values of such time series based on recorded historical values has important benefits. Automatically designed models achieve higher accuracy than manually designed models. Given a forecasting task, which includes a dataset and a forecasting horizon, automated design methods automatically search for an optimal forecasting model for the task in a manually designed search space, and then train the identified model using the dataset to enable the forecasting. Existing automated methods face three challenges. First, the search space is constructed by human experts, rending the methods only semi-automated and yielding search spaces prone to subjective biases. Second, it is time consuming to search for an optimal model. Third, training the identified model for a new task is also costly. These challenges limit the practicability of automated methods in real-world settings. To contend with the challenges, we propose a fully automated and highly efficient correlated time series forecasting framework where the search and training can be done in minutes. The framework includes a data-driven, iterative strategy to automatically prune a large search space to obtain a high-quality search space for a new forecasting task. It includes a zero-shot search strategy to efficiently identify the optimal model in the customized search space. And it includes a fast parameter adaptation strategy to accelerate the training of the identified model. Experiments on seven benchmark datasets offer evidence that the framework is capable of state-of-the-art accuracy and is much more efficient than existing methods.

We study the challenge of predicting the time at which a competitor product, such as a novel high-capacity EV battery or a new car model, will be available to customers; as new information is obtained, this time-to-market estimate is revised. Our scenario is as follows: We assume that the product is under development at a Firm B, which is a competitor to Firm A; as they are in the same industry, Firm A has a relatively good understanding of the processes and steps required to produce the product. While Firm B tries to keep its activities hidden (think of stealth-mode for start-ups), Firm A is nevertheless able to gain periodic insights by observing what type of resources Firm B is using. We show how Firm A can build a model that predicts when Firm B will be ready to sell its product; the model leverages knowledge of the underlying processes and required resources to build a Parallel Discrete Simulation (PDES)-based process model that it then uses as a generative model to train a Hidden Markov Model (HMM). We study the question of how many resource observations Firm A requires in order to accurately assess the current state of development at Firm B. In order to gain general insights into the capabilities of this approach, we study the effect of different process graph densities, different densities of the resource-activity maps, etc., and also scaling properties as we increase the number resource counts. We find that in most cases, the HMM achieves a prediction accuracy of 70 to 80 percent after 20 (daily) observations of a production process that lasts 150 days on average and we characterize the effects of different problem instance densities on this prediction accuracy. Our results give insight into the level of market knowledge required for accurate and early time-to-market prediction.

The goal of our project is to use satellite data (including nighttime light data and remote sensing images) to give us some statistical estimation of the economic development level of a selected area (Singapore). Findings from the project could inform policymakers about areas needing intervention or support for economic development initiatives. Insights gained might aid in targeted policy formulation for infrastructure, agriculture, urban planning, or resource management.

Discovering new solid-state materials requires rapidly exploring the vast space of crystal structures and locating stable regions. Generating stable materials with desired properties and compositions is extremely difficult as we search for very small isolated pockets in the exponentially many possibilities, considering elements from the periodic table and their 3D arrangements in crystal lattices. Materials discovery necessitates both optimized solution structures and diversity in the generated material structures. Existing methods struggle to explore large material spaces and generate diverse samples with desired properties and requirements. We propose the Symmetry-aware Hierarchical Architecture for Flow-based Traversal (SHAFT), a novel generative model employing a hierarchical exploration strategy to efficiently exploit the symmetry of the materials space to generate crystal structures given desired properties. In particular, our model decomposes the exponentially large materials space into a hierarchy of subspaces consisting of symmetric space groups, lattice parameters, and atoms. We demonstrate that SHAFT significantly outperforms state-of-the-art iterative generative methods, such as Generative Flow Networks (GFlowNets) and Crystal Diffusion Variational AutoEncoders (CDVAE), in crystal structure generation tasks, achieving higher validity, diversity, and stability of generated structures optimized for target properties and requirements.