Energy
D-Wave's Nonlinear-Program Hybrid Solver: Description and Performance Analysis
Osaba, Eneko, Miranda-Rodriguez, Pablo
The development of advanced quantum-classical algorithms is among the most prominent strategies in quantum computing. Numerous hybrid solvers have been introduced recently. Many of these methods are created ad hoc to address specific use cases. However, several well-established schemes are frequently utilized to address optimization problems. In this context, D-Wave launched the Hybrid Solver Service in 2020, offering a portfolio of methods designed to accelerate time-to-solution for users aiming to optimize performance and operational processes. Recently, a new technique has been added to this portfolio: the Nonlinear-Program Hybrid Solver. This paper describes this solver and evaluates its performance through a benchmark of 45 instances across three combinatorial optimization problems: the Traveling Salesman Problem, the Knapsack Problem, and the Maximum Cut Problem. To facilitate the use of this relatively unexplored solver, we provide details of the implementation used to solve these three optimization problems.
Learning Networks from Wide-Sense Stationary Stochastic Processes
Rayas, Anirudh, Cheng, Jiajun, Anguluri, Rajasekhar, Deka, Deepjyoti, Dasarathy, Gautam
Complex networked systems driven by latent inputs are common in fields like neuroscience, finance, and engineering. A key inference problem here is to learn edge connectivity from node outputs (potentials). We focus on systems governed by steady-state linear conservation laws: $X_t = {L^{\ast}}Y_{t}$, where $X_t, Y_t \in \mathbb{R}^p$ denote inputs and potentials, respectively, and the sparsity pattern of the $p \times p$ Laplacian $L^{\ast}$ encodes the edge structure. Assuming $X_t$ to be a wide-sense stationary stochastic process with a known spectral density matrix, we learn the support of $L^{\ast}$ from temporally correlated samples of $Y_t$ via an $\ell_1$-regularized Whittle's maximum likelihood estimator (MLE). The regularization is particularly useful for learning large-scale networks in the high-dimensional setting where the network size $p$ significantly exceeds the number of samples $n$. We show that the MLE problem is strictly convex, admitting a unique solution. Under a novel mutual incoherence condition and certain sufficient conditions on $(n, p, d)$, we show that the ML estimate recovers the sparsity pattern of $L^\ast$ with high probability, where $d$ is the maximum degree of the graph underlying $L^{\ast}$. We provide recovery guarantees for $L^\ast$ in element-wise maximum, Frobenius, and operator norms. Finally, we complement our theoretical results with several simulation studies on synthetic and benchmark datasets, including engineered systems (power and water networks), and real-world datasets from neural systems (such as the human brain).
Dylan Field 'Got a Real Kick' Out of This Week's Enron Relaunch
Figma cofounder Dylan Field is seemingly a big Enron fan--or rather, of the crypto-fueled semi-parodic relaunch of the company that hit the web earlier this week. Sporting an oversized Enron hoodie during his conversation with WIRED editor at large Steven Levy during The Big Interview event in San Francisco on Tuesday, Field said he's always been a fan of the Enron logo, which was the last one crafted by legendary American graphic designer Paul Rand, of ABC, IBM, UPS, and Westinghouse logo fame. But he said he also "got a real kick" out of the potential Enron relaunch, which has been tied to "Birds Aren't Real" creator Connor Gaydos. As someone who was just 9 years old when Enron imploded in 2001, Field says he wonders (optimistically, it seems) if it's possible to build a new company on the back of the tainted brand, given that his generation might not carry the kind of baggage related to the company's stumbles that others do. Either way, it seems, it's a question of the power of design, something Field and Levy focused on more broadly as their chat went on, talking not just about the creation and evolution of the Figma platform, but also where the cofounder sees the company going in the immediate future.
Flow Matching for Accelerated Simulation of Atomic Transport in Materials
Nam, Juno, Liu, Sulin, Winter, Gavin, Jun, KyuJung, Yang, Soojung, Gómez-Bombarelli, Rafael
We introduce LiFlow, a generative framework to accelerate molecular dynamics (MD) simulations for crystalline materials that formulates the task as conditional generation of atomic displacements. The model uses flow matching, with a Propagator submodel to generate atomic displacements and a Corrector to locally correct unphysical geometries, and incorporates an adaptive prior based on the Maxwell-Boltzmann distribution to account for chemical and thermal conditions. We benchmark LiFlow on a dataset comprising 25-ps trajectories of lithium diffusion across 4,186 solid-state electrolyte (SSE) candidates at four temperatures. The model obtains a consistent Spearman rank correlation of 0.7-0.8 for lithium mean squared displacement (MSD) predictions on unseen compositions. Furthermore, LiFlow generalizes from short training trajectories to larger supercells and longer simulations while maintaining high accuracy. With speed-ups of up to 600,000$\times$ compared to first-principles methods, LiFlow enables scalable simulations at significantly larger length and time scales.
Normalizing self-supervised learning for provably reliable Change Point Detection
Bazarova, Alexandra, Romanenkova, Evgenia, Zaytsev, Alexey
Change point detection (CPD) methods aim to identify abrupt shifts in the distribution of input data streams. Accurate estimators for this task are crucial across various real-world scenarios. Yet, traditional unsupervised CPD techniques face significant limitations, often relying on strong assumptions or suffering from low expressive power due to inherent model simplicity. In contrast, representation learning methods overcome these drawbacks by offering flexibility and the ability to capture the full complexity of the data without imposing restrictive assumptions. However, these approaches are still emerging in the CPD field and lack robust theoretical foundations to ensure their reliability. Our work addresses this gap by integrating the expressive power of representation learning with the groundedness of traditional CPD techniques. We adopt spectral normalization (SN) for deep representation learning in CPD tasks and prove that the embeddings after SN are highly informative for CPD. Our method significantly outperforms current state-of-the-art methods during the comprehensive evaluation via three standard CPD datasets.
FlickerFusion: Intra-trajectory Domain Generalizing Multi-Agent RL
Koh, Woosung, Oh, Wonbeen, Kim, Siyeol, Shin, Suhin, Kim, Hyeongjin, Jang, Jaein, Lee, Junghyun, Yun, Se-Young
Multi-agent reinforcement learning has demonstrated significant potential in addressing complex cooperative tasks across various real-world applications. However, existing MARL approaches often rely on the restrictive assumption that the number of entities (e.g., agents, obstacles) remains constant between training and inference. This overlooks scenarios where entities are dynamically removed or added during the inference trajectory -- a common occurrence in real-world environments like search and rescue missions and dynamic combat situations. In this paper, we tackle the challenge of intra-trajectory dynamic entity composition under zero-shot out-of-domain (OOD) generalization, where such dynamic changes cannot be anticipated beforehand. Our empirical studies reveal that existing MARL methods suffer significant performance degradation and increased uncertainty in these scenarios. In response, we propose FlickerFusion, a novel OOD generalization method that acts as a universally applicable augmentation technique for MARL backbone methods. FlickerFusion stochastically drops out parts of the observation space, emulating being in-domain when inferenced OOD. The results show that FlickerFusion not only achieves superior inference rewards but also uniquely reduces uncertainty vis-\`a-vis the backbone, compared to existing methods. Benchmarks, implementations, and model weights are organized and open-sourced at flickerfusion305.github.io, accompanied by ample demo video renderings.
Super-resolution in disordered media using neural networks
Christie, Alexander, Leibovich, Matan, Moscoso, Miguel, Novikov, Alexei, Papanicolaou, George, Tsogka, Chrysoula
We propose a methodology that exploits large and diverse data sets to accurately estimate the ambient medium's Green's functions in strongly scattering media. Given these estimates, obtained with and without the use of neural networks, excellent imaging results are achieved, with a resolution that is better than that of a homogeneous medium. This phenomenon, also known as super-resolution, occurs because the ambient scattering medium effectively enhances the physical imaging aperture. This work has been submitted to the IEEE for possible publication. Copyright may be transferred without notice, after which this version may no longer be accessible.
Equation-informed data-driven identification of flow budgets and dynamics
Sevryugina, Nataliya, Costanzo, Serena, Kops, Stephen de Bruyn, Caulfield, Colm-cille, Mortazavi, Iraj, Sayadi, Taraneh
Computational Fluid Dynamics (CFD) is an indispensable method of fluid modelling in engineering applications, reducing the need for physical prototypes and testing for tasks such as design optimisation and performance analysis. Depending on the complexity of the system under consideration, models ranging from low to high fidelity can be used for prediction, allowing significant speed-up. However, the choice of model requires information about the actual dynamics of the flow regime. Correctly identifying the regions/clusters of flow that share the same dynamics has been a challenging research topic to date. In this study, we propose a novel hybrid approach to flow clustering. It consists of characterising each sample point of the system with equation-based features, i.e. features are budgets that represent the contribution of each term from the original governing equation to the local dynamics at each sample point. This was achieved by applying the Sparse Identification of Nonlinear Dynamical systems (SINDy) method pointwise to time evolution data. The method proceeds with equation-based clustering using the Girvan-Newman algorithm. This allows the detection of communities that share the same physical dynamics. The algorithm is implemented in both Eulerian and Lagrangian frameworks. In the Lagrangian, i.e. dynamic approach, the clustering is performed on the trajectory of each point, allowing the change of clusters to be represented also in time. The performance of the algorithm is first tested on a flow around a cylinder. The construction of the dynamic clusters in this test case clearly shows the evolution of the wake from the steady state solution through the transient to the oscillatory solution. Dynamic clustering was then successfully tested on turbulent flow data. Two distinct and well-defined clusters were identified and their temporal evolution was reconstructed.
Deep Learning, Machine Learning, Advancing Big Data Analytics and Management
Hsieh, Weiche, Bi, Ziqian, Chen, Keyu, Peng, Benji, Zhang, Sen, Xu, Jiawei, Wang, Jinlang, Yin, Caitlyn Heqi, Zhang, Yichao, Feng, Pohsun, Wen, Yizhu, Wang, Tianyang, Li, Ming, Liang, Chia Xin, Ren, Jintao, Niu, Qian, Chen, Silin, Yan, Lawrence K. Q., Xu, Han, Tseng, Hong-Ming, Song, Xinyuan, Jing, Bowen, Yang, Junjie, Song, Junhao, Liu, Junyu, Liu, Ming
Advancements in artificial intelligence, machine learning, and deep learning have catalyzed the transformation of big data analytics and management into pivotal domains for research and application. This work explores the theoretical foundations, methodological advancements, and practical implementations of these technologies, emphasizing their role in uncovering actionable insights from massive, high-dimensional datasets. The study presents a systematic overview of data preprocessing techniques, including data cleaning, normalization, integration, and dimensionality reduction, to prepare raw data for analysis. Core analytics methodologies such as classification, clustering, regression, and anomaly detection are examined, with a focus on algorithmic innovation and scalability. Furthermore, the text delves into state-of-the-art frameworks for data mining and predictive modeling, highlighting the role of neural networks, support vector machines, and ensemble methods in tackling complex analytical challenges. Special emphasis is placed on the convergence of big data with distributed computing paradigms, including cloud and edge computing, to address challenges in storage, computation, and real-time analytics. The integration of ethical considerations, including data privacy and compliance with global standards, ensures a holistic perspective on data management. Practical applications across healthcare, finance, marketing, and policy-making illustrate the real-world impact of these technologies. Through comprehensive case studies and Python-based implementations, this work equips researchers, practitioners, and data enthusiasts with the tools to navigate the complexities of modern data analytics. It bridges the gap between theory and practice, fostering the development of innovative solutions for managing and leveraging data in the era of artificial intelligence.
Transformer-based Koopman Autoencoder for Linearizing Fisher's Equation
Rana, Kanav Singh, Kumari, Nitu
A Transformer-based Koopman autoencoder is proposed for linearizing Fisher's reaction-diffusion equation. The primary focus of this study is on using deep learning techniques to find complex spatiotemporal patterns in the reaction-diffusion system. The emphasis is on not just solving the equation but also transforming the system's dynamics into a more comprehensible, linear form. Global coordinate transformations are achieved through the autoencoder, which learns to capture the underlying dynamics by training on a dataset with 60,000 initial conditions. Extensive testing on multiple datasets was used to assess the efficacy of the proposed model, demonstrating its ability to accurately predict the system's evolution as well as to generalize. We provide a thorough comparison study, comparing our suggested design to a few other comparable methods using experiments on various PDEs, such as the Kuramoto-Sivashinsky equation and the Burger's equation. Results show improved accuracy, highlighting the capabilities of the Transformer-based Koopman autoencoder. The proposed architecture in is significantly ahead of other architectures, in terms of solving different types of PDEs using a single architecture. Our method relies entirely on the data, without requiring any knowledge of the underlying equations. This makes it applicable to even the datasets where the governing equations are not known.