Advancements in lithium battery technology heavily rely on the design and engineering of electrolytes. However, current schemes for molecular design and recipe optimization of electrolytes lack an effective computational-experimental closed loop and often fall short in accurately predicting diverse electrolyte formulation properties. In this work, we introduce Uni-ELF, a novel multi-level representation learning framework to advance electrolyte design. Our approach involves two-stage pretraining: reconstructing three-dimensional molecular structures at the molecular level using the Uni-Mol model, and predicting statistical structural properties (e.g., radial distribution functions) from molecular dynamics simulations at the mixture level. Through this comprehensive pretraining, Uni-ELF is able to capture intricate molecular and mixture-level information, which significantly enhances its predictive capability. As a result, Uni-ELF substantially outperforms state-of-the-art methods in predicting both molecular properties (e.g., melting point, boiling point, synthesizability) and formulation properties (e.g., conductivity, Coulombic efficiency). Moreover, Uni-ELF can be seamlessly integrated into an automatic experimental design workflow. We believe this innovative framework will pave the way for automated AI-based electrolyte design and engineering.
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Machine Learning (ML) has the potential to revolutionise the field of automotive aerodynamics, enabling split-second flow predictions early in the design process. However, the lack of open-source training data for realistic road cars, using high-fidelity CFD methods, represents a barrier to their development. To address this, a high-fidelity open-source (CC-BY-SA) public dataset for automotive aerodynamics has been generated, based on 500 parametrically morphed variants of the widely-used DrivAer notchback generic vehicle. Mesh generation and scale-resolving CFD was executed using consistent and validated automatic workflows representative of the industrial state-of-the-art. Geometries and rich aerodynamic data are published in open-source formats. To our knowledge, this is the first large, public-domain dataset for complex automotive configurations generated using high-fidelity CFD.
Optimal decision-making for trajectory tracking in partially observable, stochastic environments where the number of active localization updates -- the process by which the agent obtains its true state information from the sensors -- are limited, presents a significant challenge. Traditional methods often struggle to balance resource conservation, accurate state estimation and precise tracking, resulting in suboptimal performance. This problem is particularly pronounced in environments with large action spaces, where the need for frequent, accurate state data is paramount, yet the capacity for active localization updates is restricted by external limitations. This paper introduces ComTraQ-MPC, a novel framework that combines Deep Q-Networks (DQN) and Model Predictive Control (MPC) to optimize trajectory tracking with constrained active localization updates. The meta-trained DQN ensures adaptive active localization scheduling, while the MPC leverages available state information to improve tracking. The central contribution of this work is their reciprocal interaction: DQN's update decisions inform MPC's control strategy, and MPC's outcomes refine DQN's learning, creating a cohesive, adaptive system. Empirical evaluations in simulated and real-world settings demonstrate that ComTraQ-MPC significantly enhances operational efficiency and accuracy, providing a generalizable and approximately optimal solution for trajectory tracking in complex partially observable environments.
This research introduces the Bi-VLA (Vision-Language-Action) model, a novel system designed for bimanual robotic dexterous manipulation that seamlessly integrates vision for scene understanding, language comprehension for translating human instructions into executable code, and physical action generation. We evaluated the system's functionality through a series of household tasks, including the preparation of a desired salad upon human request. Bi-VLA demonstrates the ability to interpret complex human instructions, perceive and understand the visual context of ingredients, and execute precise bimanual actions to prepare the requested salad. We assessed the system's performance in terms of accuracy, efficiency, and adaptability to different salad recipes and human preferences through a series of experiments. Our results show a 100% success rate in generating the correct executable code by the Language Module, a 96.06% success rate in detecting specific ingredients by the Vision Module, and an overall success rate of 83.4% in correctly executing user-requested tasks.
Emotion recognition using electroencephalography (EEG) signals has garnered widespread attention in recent years. However, existing studies have struggled to develop a sufficiently generalized model suitable for different datasets without re-training (cross-corpus). This difficulty arises because distribution differences across datasets far exceed the intra-dataset variability. To solve this problem, we propose a novel Soft Contrastive Masked Modeling (SCMM) framework. Inspired by emotional continuity, SCMM integrates soft contrastive learning with a new hybrid masking strategy to effectively mine the "short-term continuity" characteristics inherent in human emotions. During the self-supervised learning process, soft weights are assigned to sample pairs, enabling adaptive learning of similarity relationships across samples. Furthermore, we introduce an aggregator that weightedly aggregates complementary information from multiple close samples based on pairwise similarities among samples to enhance fine-grained feature representation, which is then used for original sample reconstruction. Extensive experiments on the SEED, SEED-IV and DEAP datasets show that SCMM achieves state-of-the-art (SOTA) performance, outperforming the second-best method by an average accuracy of 4.26% under two types of cross-corpus conditions (same-class and different-class) for EEG-based emotion recognition.
Neural operators are effective tools for solving parametric partial differential equations (PDEs). They can predict solutions of PDEs with different initial and boundary conditions, as well as different input functions. The recently proposed Wavelet Neural Operator (WNO) utilizes the time-frequency localization of wavelets to capture spatial manifolds effectively. While WNO has shown promise as an operator learning method, it only parameterizes neural network weights under higher-order wavelet factorization. This approach avoids noise interference but may result in insufficient extraction of high-frequency features from the data. In this study, we propose a new network architecture called U-WNO. It incorporates the U-Net path and residual shortcut into the wavelet layer to enhance the extraction of high-frequency features and improve the learning of spatial manifolds. Additionally, we introduce the Adaptive Activation Function into the wavelet layer to address the spectral bias of the neural network. The effectiveness of U-WNO is demonstrated through numerical experiments on various problems, including the Burgers equation, Darcy flow, Navier-Stokes equation, Allen-Cahn equation, Non-homogeneous Poisson equation, and Wave advection equation. This study also includes a comparative analysis of existing operator learning frameworks.
Polymers play a crucial role in a wide array of applications due to their diverse and tunable properties. Establishing the relationship between polymer representations and their properties is crucial to the computational design and screening of potential polymers via machine learning. The quality of the representation significantly influences the effectiveness of these computational methods. Here, we present a self-supervised contrastive learning paradigm, PolyCL, for learning high-quality polymer representation without the need for labels. Our model combines explicit and implicit augmentation strategies for improved learning performance. The results demonstrate that our model achieves either better, or highly competitive, performances on transfer learning tasks as a feature extractor without an overcomplicated training strategy or hyperparameter optimisation. Further enhancing the efficacy of our model, we conducted extensive analyses on various augmentation combinations used in contrastive learning. This led to identifying the most effective combination to maximise PolyCL's performance.
The design of satellite missions is currently undergoing a paradigm shift from the historical approach of individualised monolithic satellites towards distributed mission configurations, consisting of multiple small satellites. With a rapidly growing number of such satellites now deployed in orbit, each collecting large amounts of data, interest in on-board orbital edge computing is rising. Federated Learning is a promising distributed computing approach in this context, allowing multiple satellites to collaborate efficiently in training on-board machine learning models. Though recent works on the use of Federated Learning in orbital edge computing have focused largely on homogeneous satellite constellations, Federated Learning could also be employed to allow heterogeneous satellites to form ad-hoc collaborations, e.g. in the case of communications satellites operated by different providers. Such an application presents additional challenges to the Federated Learning paradigm, arising largely from the heterogeneity of such a system. In this position paper, we offer a systematic review of these challenges in the context of the cross-provider use case, giving a brief overview of the state-of-the-art for each, and providing an entry point for deeper exploration of each issue.
Atrial fibrillation (AF) is characterized by irregular electrical impulses originating in the atria, which can lead to severe complications and even death. Due to the intermittent nature of the AF, early and timely monitoring of AF is critical for patients to prevent further exacerbation of the condition. Although ambulatory ECG Holter monitors provide accurate monitoring, the high cost of these devices hinders their wider adoption. Current mobile-based AF detection systems offer a portable solution. However, these systems have various applicability issues, such as being easily affected by environmental factors and requiring significant user effort. To overcome the above limitations, we present AcousAF, a novel AF detection system based on acoustic sensors of smartphones. Particularly, we explore the potential of pulse wave acquisition from the wrist using smartphone speakers and microphones. In addition, we propose a well-designed framework comprised of pulse wave probing, pulse wave extraction, and AF detection to ensure accurate and reliable AF detection. We collect data from 20 participants utilizing our custom data collection application on the smartphone. Extensive experimental results demonstrate the high performance of our system, with 92.8% accuracy, 86.9% precision, 87.4% recall, and 87.1% F1 Score.
Analog front-end design heavily relies on specialized human expertise and costly trial-and-error simulations, which motivated many prior works on analog design automation. However, efficient and effective exploration of the vast and complex design space remains constrained by the time-consuming nature of SPICE simulations, making effective design automation a challenging endeavor. In this paper, we introduce INSIGHT, a GPU-powered, technology-agnostic, effective universal neural simulator in the analog front-end design automation loop. INSIGHT accurately predicts the performance metrics of analog circuits across various technologies with just a few microseconds of inference time. Notably, its autoregressive capabilities enable INSIGHT to accurately predict simulation-costly critical transient specifications leveraging less expensive performance metric information. The low cost and high fidelity feature make INSIGHT a good substitute for standard simulators in analog front-end optimization frameworks. INSIGHT is compatible with any optimization framework, facilitating enhanced design space exploration for sample efficiency through sophisticated offline learning and adaptation techniques. Our experiments demonstrate that INSIGHT-M, a model-based batch reinforcement learning sizing framework with INSIGHT as the accurate surrogate, only requires < 20 real-time simulations with 100-1000x lower simulation costs and significant speedup over existing sizing methods.
Scalability is a major challenge in modern recommender systems. In sequential recommendations, full Cross-Entropy (CE) loss achieves state-of-the-art recommendation quality but consumes excessive GPU memory with large item catalogs, limiting its practicality. Using a GPU-efficient locality-sensitive hashing-like algorithm for approximating large tensor of logits, this paper introduces a novel RECE (REduced Cross-Entropy) loss. RECE significantly reduces memory consumption while allowing one to enjoy the state-of-the-art performance of full CE loss. Experimental results on various datasets show that RECE cuts training peak memory usage by up to 12 times compared to existing methods while retaining or exceeding performance metrics of CE loss. The approach also opens up new possibilities for large-scale applications in other domains.
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