Lior Horesh

Gaoyuan Zhang, Songtao Lu, Yihua Zhang et al.

Current deep neural networks (DNNs) are vulnerable to adversarial attacks, where adversarial perturbations to the inputs can change or manipulate classification. To defend against such attacks, an effective and popular approach, known as adversarial training (AT), has been shown to mitigate the negative impact of adversarial attacks by virtue of a min-max robust training method. While effective, it remains unclear whether it can successfully be adapted to the distributed learning context. The power of distributed optimization over multiple machines enables us to scale up robust training over large models and datasets. Spurred by that, we propose distributed adversarial training (DAT), a large-batch adversarial training framework implemented over multiple machines. We show that DAT is general, which supports training over labeled and unlabeled data, multiple types of attack generation methods, and gradient compression operations favored for distributed optimization. Theoretically, we provide, under standard conditions in the optimization theory, the convergence rate of DAT to the first-order stationary points in general non-convex settings. Empirically, we demonstrate that DAT either matches or outperforms state-of-the-art robust accuracies and achieves a graceful training speedup (e.g., on ResNet-50 under ImageNet). Codes are available at https://github.com/dat-2022/dat.

Ryan Cory-Wright, Cristina Cornelio, Sanjeeb Dash et al. · ibm-research

The discovery of scientific formulae that parsimoniously explain natural phenomena and align with existing background theory is a key goal in science. Historically, scientists have derived natural laws by manipulating equations based on existing knowledge, forming new equations, and verifying them experimentally. In recent years, data-driven scientific discovery has emerged as a viable competitor in settings with large amounts of experimental data. Unfortunately, data-driven methods often fail to discover valid laws when data is noisy or scarce. Accordingly, recent works combine regression and reasoning to eliminate formulae inconsistent with background theory. However, the problem of searching over the space of formulae consistent with background theory to find one that best fits the data is not well-solved. We propose a solution to this problem when all axioms and scientific laws are expressible via polynomial equalities and inequalities and argue that our approach is widely applicable. We model notions of minimal complexity using binary variables and logical constraints, solve polynomial optimization problems via mixed-integer linear or semidefinite optimization, and prove the validity of our scientific discoveries in a principled manner using Positivstellensatz certificates. The optimization techniques leveraged in this paper allow our approach to run in polynomial time with fully correct background theory under an assumption that the complexity of our derivation is bounded), or non-deterministic polynomial (NP) time with partially correct background theory. We demonstrate that some famous scientific laws, including Kepler's Third Law of Planetary Motion, the Hagen-Poiseuille Equation, and the Radiated Gravitational Wave Power equation, can be derived in a principled manner from axioms and experimental data.

Kenneth L. Clarkson, Cristina Cornelio, Sanjeeb Dash et al. · ibm-research

This study concerns the formulation and application of Bayesian optimal experimental design to symbolic discovery, which is the inference from observational data of predictive models taking general functional forms. We apply constrained first-order methods to optimize an appropriate selection criterion, using Hamiltonian Monte Carlo to sample from the prior. A step for computing the predictive distribution, involving convolution, is computed via either numerical integration, or via fast transform methods.

Ismail Yunus Akhalwaya, Shashanka Ubaru, Kenneth L. Clarkson et al.

Topological data analysis (TDA) is a powerful technique for extracting complex and valuable shape-related summaries of high-dimensional data. However, the computational demands of classical algorithms for computing TDA are exorbitant, and quickly become impractical for high-order characteristics. Quantum computers offer the potential of achieving significant speedup for certain computational problems. Indeed, TDA has been purported to be one such problem, yet, quantum computing algorithms proposed for the problem, such as the original Quantum TDA (QTDA) formulation by Lloyd, Garnerone and Zanardi, require fault-tolerance qualifications that are currently unavailable. In this study, we present NISQ-TDA, a fully implemented end-to-end quantum machine learning algorithm needing only a short circuit-depth, that is applicable to high-dimensional classical data, and with provable asymptotic speedup for certain classes of problems. The algorithm neither suffers from the data-loading problem nor does it need to store the input data on the quantum computer explicitly. The algorithm was successfully executed on quantum computing devices, as well as on noisy quantum simulators, applied to small datasets. Preliminary empirical results suggest that the algorithm is robust to noise.

Vishal Pallagani, Bharath Muppasani, Keerthiram Murugesan et al.

Large Language Models (LLMs) have been the subject of active research, significantly advancing the field of Natural Language Processing (NLP). From BERT to BLOOM, LLMs have surpassed state-of-the-art results in various natural language tasks such as question answering, summarization, and text generation. Many ongoing efforts focus on understanding LLMs' capabilities, including their knowledge of the world, syntax, and semantics. However, extending the textual prowess of LLMs to symbolic reasoning has been slow and predominantly focused on tackling problems related to the mathematical field. In this paper, we explore the use of LLMs for automated planning - a branch of AI concerned with the realization of action sequences (plans) to achieve a goal, typically executed by intelligent agents, autonomous robots, and unmanned vehicles. We introduce Plansformer; an LLM fine-tuned on planning problems and capable of generating plans with favorable behavior in terms of correctness and length with reduced knowledge-engineering efforts. We also demonstrate the adaptability of Plansformer in solving different planning domains with varying complexities, owing to the transfer learning abilities of LLMs. For one configuration of Plansformer, we achieve ~97% valid plans, out of which ~95% are optimal for Towers of Hanoi - a puzzle-solving domain.

Francesco Fabiano, Vishal Pallagani, Marianna Bergamaschi Ganapini et al.

The concept of Artificial Intelligence has gained a lot of attention over the last decade. In particular, AI-based tools have been employed in several scenarios and are, by now, pervading our everyday life. Nonetheless, most of these systems lack many capabilities that we would naturally consider to be included in a notion of "intelligence". In this work, we present an architecture that, inspired by the cognitive theory known as Thinking Fast and Slow by D. Kahneman, is tasked with solving planning problems in different settings, specifically: classical and multi-agent epistemic. The system proposed is an instance of a more general AI paradigm, referred to as SOFAI (for Slow and Fast AI). SOFAI exploits multiple solving approaches, with different capabilities that characterize them as either fast or slow, and a metacognitive module to regulate them. This combination of components, which roughly reflects the human reasoning process according to D. Kahneman, allowed us to enhance the reasoning process that, in this case, is concerned with planning in two different settings. The behavior of this system is then compared to state-of-the-art solvers, showing that the newly introduced system presents better results in terms of generality, solving a wider set of problems with an acceptable trade-off between solving times and solution accuracy.

Zakhar Shumaylov, Peter Zaika, Philipp Scholl et al.

The deep learning revolution has spurred a rise in advances of using AI in sciences. Within physical sciences the main focus has been on discovery of dynamical systems from observational data. Yet the reliability of learned surrogates and symbolic models is often undermined by the fundamental problem of non-uniqueness. The resulting models may fit the available data perfectly, but lack genuine predictive power. This raises the question: under what conditions can the systems governing equations be uniquely identified from a finite set of observations? We show, counter-intuitively, that chaos, typically associated with unpredictability, is crucial for ensuring a system is discoverable in the space of continuous or analytic functions. The prevalence of chaotic systems in benchmark datasets may have inadvertently obscured this fundamental limitation. More concretely, we show that systems chaotic on their entire domain are discoverable from a single trajectory within the space of continuous functions, and systems chaotic on a strange attractor are analytically discoverable under a geometric condition on the attractor. As a consequence, we demonstrate for the first time that the classical Lorenz system is analytically discoverable. Moreover, we establish that analytic discoverability is impossible in the presence of first integrals, common in real-world systems. These findings help explain the success of data-driven methods in inherently chaotic domains like weather forecasting, while revealing a significant challenge for engineering applications like digital twins, where stable, predictable behavior is desired. For these non-chaotic systems, we find that while trajectory data alone is insufficient, certain prior physical knowledge can help ensure discoverability. These findings warrant a critical re-evaluation of the fundamental assumptions underpinning purely data-driven discovery.

Marianna B. Ganapini, Francesco Fabiano, Lior Horesh et al.

Nudging is a behavioral strategy aimed at influencing people's thoughts and actions. Nudging techniques can be found in many situations in our daily lives, and these nudging techniques can targeted at human fast and unconscious thinking, e.g., by using images to generate fear or the more careful and effortful slow thinking, e.g., by releasing information that makes us reflect on our choices. In this paper, we propose and discuss a value-based AI-human collaborative framework where AI systems nudge humans by proposing decision recommendations. Three different nudging modalities, based on when recommendations are presented to the human, are intended to stimulate human fast thinking, slow thinking, or meta-cognition. Values that are relevant to a specific decision scenario are used to decide when and how to use each of these nudging modalities. Examples of values are decision quality, speed, human upskilling and learning, human agency, and privacy. Several values can be present at the same time, and their priorities can vary over time. The framework treats values as parameters to be instantiated in a specific decision environment.

Paulina Hoyos, Shashanka Ubaru, Dongsung Huh et al.

We introduce the $\star_G$ tensor algebra, in which any finite group $G$ defines the multiplication rule, making equivariance an intrinsic algebraic property rather than an architectural constraint. The framework rests on three machine-verified theoretical pillars: (i)~an Eckart-Young optimality guarantee for the $\star_G$-SVD: the first such result for symmetry-preserving tensor approximation, exact and polynomial-time; (ii)~a Kronecker factorization that composes multiple symmetries by replacing $F_G$ with $F_{G_1} \otimes F_{G_2}$ with no architectural redesign; and (iii)~a 600-line Lean~4 formalization of the $\star_G$ algebra. The framework provides capabilities that equivariant neural networks (ENNs) structurally cannot: a closed-form per-irreducible-representation decomposition of every prediction, and data-driven discovery of the symmetry group that best fits a dataset. As a non-trivial empirical demonstration, decomposing QM9 molecular geometry over the chiral octahedral subgroup of SO(3) recovers the Wigner--Eckart selection rules of angular momentum from data alone, with no quantum mechanical input: scalar properties are A$_1$-dominated, dipole components are T$_1$-dominated, the isotropic polarizability is uniquely insensitive to $l\!=\!1$ as the rank-2-trace decomposition $l\!=\!0 \oplus l\!=\!2$ requires, and the T$_1$/A$_1$ predictive-power ratio separates vector observables from scalar observables by a factor of five. On full QM9 (130{,}831 molecules), $\star_G$-SVD with ridge regression provides closed form predictions at $\sim50-90\times$ fewer parameters than parameter-matched MLPs. Algebraic equivariance thus complements architectural equivariance not as a faster-better-cheaper alternative but as a different mathematical affordance: provably-optimal symmetry-preserving compression, per-irrep interpretability, and data-driven physical discovery.

Vishal Pallagani, Kaushik Roy, Bharath Muppasani et al.

Automated Planning and Scheduling is among the growing areas in Artificial Intelligence (AI) where mention of LLMs has gained popularity. Based on a comprehensive review of 126 papers, this paper investigates eight categories based on the unique applications of LLMs in addressing various aspects of planning problems: language translation, plan generation, model construction, multi-agent planning, interactive planning, heuristics optimization, tool integration, and brain-inspired planning. For each category, we articulate the issues considered and existing gaps. A critical insight resulting from our review is that the true potential of LLMs unfolds when they are integrated with traditional symbolic planners, pointing towards a promising neuro-symbolic approach. This approach effectively combines the generative aspects of LLMs with the precision of classical planning methods. By synthesizing insights from existing literature, we underline the potential of this integration to address complex planning challenges. Our goal is to encourage the ICAPS community to recognize the complementary strengths of LLMs and symbolic planners, advocating for a direction in automated planning that leverages these synergistic capabilities to develop more advanced and intelligent planning systems.

Takuya Ito, Murray Campbell, Lior Horesh et al.

The rapid development of artificial intelligence (AI) systems has created an urgent need for their scientific quantification. While their fluency across a variety of domains is impressive, AI systems fall short on tests requiring algorithmic reasoning -- a glaring limitation given the necessity for interpretable and reliable technology. Despite a surge of reasoning benchmarks emerging from the academic community, no theoretical framework exists to quantify algorithmic reasoning in AI systems. Here, we adopt a framework from computational complexity theory to quantify algorithmic generalization using algebraic expressions: algebraic circuit complexity. Algebraic circuit complexity theory -- the study of algebraic expressions as circuit models -- is a natural framework to study the complexity of algorithmic computation. Algebraic circuit complexity enables the study of generalization by defining benchmarks in terms of the computational requirements to solve a problem. Moreover, algebraic circuits are generic mathematical objects; an arbitrarily large number of samples can be generated for a specified circuit, making it an ideal experimental sandbox for the data-hungry models that are used today. In this Perspective, we adopt tools from algebraic circuit complexity, apply them to formalize a science of algorithmic generalization, and address key challenges for its successful application to AI science.

Liron Mor Yosef, Shashanka Ubaru, Lior Horesh et al.

In this paper, we present a quantum algorithm for approximating multivariate traces, i.e. the traces of matrix products. Our research is motivated by the extensive utility of multivariate traces in elucidating spectral characteristics of matrices, as well as by recent advancements in leveraging quantum computing for faster numerical linear algebra. Central to our approach is a direct translation of a multivariate trace formula into a quantum circuit, achieved through a sequence of low-level circuit construction operations. To facilitate this translation, we introduce \emph{quantum Matrix States Linear Algebra} (qMSLA), a framework tailored for the efficient generation of state preparation circuits via primitive matrix algebra operations. Our algorithm relies on sets of state preparation circuits for input matrices as its primary inputs and yields two state preparation circuits encoding the multivariate trace as output. These circuits are constructed utilizing qMSLA operations, which enact the aforementioned multivariate trace formula. We emphasize that our algorithm's inputs consist solely of state preparation circuits, eschewing harder to synthesize constructs such as Block Encodings. Furthermore, our approach operates independently of the availability of specialized hardware like QRAM, underscoring its versatility and practicality.

Vedant Khandelwal, Francesca Rossi, Keerthiram Murugesan et al.

Large language models (LLMs) excel in speed and adaptability across various reasoning tasks, but they often struggle when strict logic or constraint enforcement is required. In contrast, Large Reasoning Models (LRMs) are specifically designed for complex, step-by-step reasoning, although they come with significant computational costs and slower inference times. To address these trade-offs, we employ and generalize the SOFAI (Slow and Fast AI) cognitive architecture into SOFAI-LM, which coordinates a fast LLM with a slower but more powerful LRM through metacognition. The metacognitive module actively monitors the LLM's performance and provides targeted, iterative feedback with relevant examples. This enables the LLM to progressively refine its solutions without requiring the need for additional model fine-tuning. Extensive experiments on graph coloring and code debugging problems demonstrate that our feedback-driven approach significantly enhances the problem-solving capabilities of the LLM. In many instances, it achieves performance levels that match or even exceed those of standalone LRMs while requiring considerably less time. Additionally, when the LLM and feedback mechanism alone are insufficient, we engage the LRM by providing appropriate information collected during the LLM's feedback loop, tailored to the specific characteristics of the problem domain and leads to improved overall performance. Evaluations on two contrasting domains: graph coloring, requiring globally consistent solutions, and code debugging, demanding localized fixes, demonstrate that SOFAI-LM enables LLMs to match or outperform standalone LRMs in accuracy while maintaining significantly lower inference time.

Karan Srivastava, Sanjeeb Dash, Ryan Cory-Wright et al.

A core goal in modern science is to harness recent advances in AI and computer processing to automate and accelerate the scientific method. Symbolic regression can fit interpretable models to data, but these models often sit outside established theory. Recent systems (e.g., AI Descartes, AI Hilbert) enforce derivability from prior axioms. However, sometimes new data and associated hypotheses derived from data are not consistent with existing theory because the existing theory is incomplete or incorrect. Automating abductive inference to close this gap remains open. We propose a solution: an algebraic geometry-based system that, given an incomplete axiom system and a hypothesis that it cannot explain, automatically generates a minimal set of missing axioms that suffices to derive the axiom, as long as axioms and hypotheses are expressible as polynomial equations. We formally establish necessary and sufficient conditions for the successful retrieval of such axioms. We illustrate the efficacy of our approach by demonstrating its ability to explain Kepler's third law and a few other laws, even when key axioms are absent.

Cristina Cornelio, Takuya Ito, Ryan Cory-Wright et al.

Artificial intelligence (AI) is transforming the practice of science. Machine learning and large language models (LLMs) can generate hypotheses at a scale and speed far exceeding traditional methods, offering the potential to accelerate discovery across diverse fields. However, the abundance of hypotheses introduces a critical challenge: without scalable and reliable mechanisms for verification, scientific progress risks being hindered rather than being advanced. In this article, we trace the historical development of scientific discovery, examine how AI is reshaping established practices for scientific discovery, and review the principal approaches, ranging from data-driven methods and knowledge-aware neural architectures to symbolic reasoning frameworks and LLM agents. While these systems can uncover patterns and propose candidate laws, their scientific value ultimately depends on rigorous and transparent verification, which we argue must be the cornerstone of AI-assisted discovery.

Ramón Nartallo-Kaluarachchi, Robert Manson-Sawko, Shashanka Ubaru et al.

Generative flow networks are able to sample, via sequential construction, high-reward, complex objects according to a reward function. However, such reward functions are often estimated approximately from noisy data, leading to epistemic uncertainty in the learnt policy. We present an approach to quantify this uncertainty by constructing a surrogate model composed of a polynomial chaos expansion, fit on a small ensemble of trained flow networks. This model learns the relationship between reward functions, parametrised in a low-dimensional space, and the probability distributions over actions at each step along a trajectory of the flow network. The surrogate model can then be used for inexpensive Monte Carlo sampling to estimate the uncertainty in the policy given uncertain rewards. We illustrate the performance of our approach on a discrete and continuous grid-world, symbolic regression, and a Bayesian structure learning task.

Anton Lebedev, Won Kyung Lee, Soumyadip Ghosh et al.

Large, sparse linear systems are pervasive in modern science and engineering, and Krylov subspace solvers are an established means of solving them. Yet convergence can be slow for ill-conditioned matrices, so practical deployments usually require preconditioners. Markov chain Monte Carlo (MCMC)-based matrix inversion can generate such preconditioners and accelerate Krylov iterations, but its effectiveness depends on parameters whose optima vary across matrices; manual or grid search is costly. We present an AI-driven framework recommending MCMC parameters for a given linear system. A graph neural surrogate predicts preconditioning speed from $A$ and MCMC parameters. A Bayesian acquisition function then chooses the parameter sets most likely to minimise iterations. On a previously unseen ill-conditioned system, the framework achieves better preconditioning with 50\% of the search budget of conventional methods, yielding about a 10\% reduction in iterations to convergence. These results suggest a route for incorporating MCMC-based preconditioners into large-scale systems.

Kenneth L. Clarkson, Lior Horesh, Takuya Ito et al.

The invention of the transformer architecture has revolutionized Artificial Intelligence (AI), yielding unprecedented success in areas such as natural language processing, computer vision, and multimodal reasoning. Despite these advances, it is unclear whether transformers are able to learn and implement precise algorithms. Here, we demonstrate that transformers can exactly implement a fundamental and widely used algorithm for $k$-means clustering: Lloyd's algorithm. First, we theoretically prove the existence of such a transformer architecture, which we term the $k$-means transformer, that exactly implements Lloyd's algorithm for $k$-means clustering using the standard ingredients of modern transformers: attention and residual connections. Next, we numerically implement this transformer and demonstrate in experiments the exact correspondence between our architecture and Lloyd's algorithm, providing a fully neural implementation of $k$-means clustering. Finally, we demonstrate that interpretable alterations (e.g., incorporating layer normalizations or multilayer perceptrons) to this architecture yields diverse and novel variants of clustering algorithms, such as soft $k$-means, spherical $k$-means, trimmed $k$-means, and more. Collectively, our findings demonstrate how transformer mechanisms can precisely map onto algorithmic procedures, offering a clear and interpretable perspective on implementing precise algorithms in transformers.

Vishal Pallagani, Bharath Muppasani, Keerthiram Murugesan et al.

Automated planning is concerned with developing efficient algorithms to generate plans or sequences of actions to achieve a specific goal in a given environment. Emerging Large Language Models (LLMs) can answer questions, write high-quality programming code, and predict protein folding, showcasing their versatility in solving various tasks beyond language-based problems. In this paper, we aim to explore how LLMs can also be used for automated planning. To do so, we seek to answer four key questions. Firstly, we want to understand the extent to which LLMs can be used for plan generation. Secondly, we aim to identify which pre-training data is most effective in facilitating plan generation. Thirdly, we investigate whether fine-tuning or prompting is a more effective approach for plan generation. Finally, we explore whether LLMs are capable of plan generalization. By answering these questions, the study seeks to shed light on the capabilities of LLMs in solving complex planning problems and provide insights into the most effective approaches for using LLMs in this context.

Paz Fink Shustin, Shashanka Ubaru, Małgorzata J. Zimoń et al.

Learning data representations under uncertainty is an important task that emerges in numerous scientific computing and data analysis applications. However, uncertainty quantification techniques are computationally intensive and become prohibitively expensive for high-dimensional data. In this study, we introduce a dimensionality reduction surrogate modeling (DRSM) approach for representation learning and uncertainty quantification that aims to deal with data of moderate to high dimensions. The approach involves a two-stage learning process: 1) employing a variational autoencoder to learn a low-dimensional representation of the input data distribution; and 2) harnessing polynomial chaos expansion (PCE) formulation to map the low dimensional distribution to the output target. The model enables us to (a) capture the system dynamics efficiently in the low-dimensional latent space, (b) learn under uncertainty, a representation of the data and a mapping between input and output distributions, (c) estimate this uncertainty in the high-dimensional data system, and (d) match high-order moments of the output distribution; without any prior statistical assumptions on the data. Numerical results are presented to illustrate the performance of the proposed method.

Marianna B. Ganapini, Murray Campbell, Francesco Fabiano et al.

Current AI systems lack several important human capabilities, such as adaptability, generalizability, self-control, consistency, common sense, and causal reasoning. We believe that existing cognitive theories of human decision making, such as the thinking fast and slow theory, can provide insights on how to advance AI systems towards some of these capabilities. In this paper, we propose a general architecture that is based on fast/slow solvers and a metacognitive component. We then present experimental results on the behavior of an instance of this architecture, for AI systems that make decisions about navigating in a constrained environment. We show how combining the fast and slow decision modalities allows the system to evolve over time and gradually pass from slow to fast thinking with enough experience, and that this greatly helps in decision quality, resource consumption, and efficiency.

Marianna Bergamaschi Ganapini, Murray Campbell, Francesco Fabiano et al.

AI systems have seen dramatic advancement in recent years, bringing many applications that pervade our everyday life. However, we are still mostly seeing instances of narrow AI: many of these recent developments are typically focused on a very limited set of competencies and goals, e.g., image interpretation, natural language processing, classification, prediction, and many others. Moreover, while these successes can be accredited to improved algorithms and techniques, they are also tightly linked to the availability of huge datasets and computational power. State-of-the-art AI still lacks many capabilities that would naturally be included in a notion of (human) intelligence. We argue that a better study of the mechanisms that allow humans to have these capabilities can help us understand how to imbue AI systems with these competencies. We focus especially on D. Kahneman's theory of thinking fast and slow, and we propose a multi-agent AI architecture where incoming problems are solved by either system 1 (or "fast") agents, that react by exploiting only past experience, or by system 2 (or "slow") agents, that are deliberately activated when there is the need to reason and search for optimal solutions beyond what is expected from the system 1 agent. Both kinds of agents are supported by a model of the world, containing domain knowledge about the environment, and a model of "self", containing information about past actions of the system and solvers' skills.

Cristina Cornelio, Sanjeeb Dash, Vernon Austel et al.

Scientists have long aimed to discover meaningful formulae which accurately describe experimental data. A common approach is to manually create mathematical models of natural phenomena using domain knowledge, and then fit these models to data. In contrast, machine-learning algorithms automate the construction of accurate data-driven models while consuming large amounts of data. The problem of incorporating prior knowledge in the form of constraints on the functional form of a learned model (e.g., nonnegativity) has been explored in the literature. However, finding models that are consistent with prior knowledge expressed in the form of general logical axioms (e.g., conservation of energy) is an open problem. We develop a method to enable principled derivations of models of natural phenomena from axiomatic knowledge and experimental data by combining logical reasoning with symbolic regression. We demonstrate these concepts for Kepler's third law of planetary motion, Einstein's relativistic time-dilation law, and Langmuir's theory of adsorption, automatically connecting experimental data with background theory in each case. We show that laws can be discovered from few data points when using formal logical reasoning to distinguish the correct formula from a set of plausible formulas that have similar error on the data. The combination of reasoning with machine learning provides generalizeable insights into key aspects of natural phenomena. We envision that this combination will enable derivable discovery of fundamental laws of science and believe that our work is an important step towards automating the scientific method.

Shashanka Ubaru, Ismail Yunus Akhalwaya, Mark S. Squillante et al.

Quantum computing offers the potential of exponential speedups for certain classical computations. Over the last decade, many quantum machine learning (QML) algorithms have been proposed as candidates for such exponential improvements. However, two issues unravel the hope of exponential speedup for some of these QML algorithms: the data-loading problem and, more recently, the stunning dequantization results of Tang et al. A third issue, namely the fault-tolerance requirements of most QML algorithms, has further hindered their practical realization. The quantum topological data analysis (QTDA) algorithm of Lloyd, Garnerone and Zanardi was one of the first QML algorithms that convincingly offered an expected exponential speedup. From the outset, it did not suffer from the data-loading problem. A recent result has also shown that the generalized problem solved by this algorithm is likely classically intractable, and would therefore be immune to any dequantization efforts. However, the QTDA algorithm of Lloyd et~al. has a time complexity of $O(n^4/(ε^2 δ))$ (where $n$ is the number of data points, $ε$ is the error tolerance, and $δ$ is the smallest nonzero eigenvalue of the restricted Laplacian) and requires fault-tolerant quantum computing, which has not yet been achieved. In this paper, we completely overhaul the QTDA algorithm to achieve an improved exponential speedup and depth complexity of $O(n\log(1/(δε)))$. Our approach includes three key innovations: (a) an efficient realization of the combinatorial Laplacian as a sum of Pauli operators; (b) a quantum rejection sampling approach to restrict the superposition to the simplices in the complex; and (c) a stochastic rank estimation method to estimate the Betti numbers. We present a theoretical error analysis, and the circuit and computational time and depth complexities for Betti number estimation.

Francesco Fabiano, Biplav Srivastava, Jonathan Lenchner et al.

Epistemic Planning (EP) refers to an automated planning setting where the agent reasons in the space of knowledge states and tries to find a plan to reach a desirable state from the current state. Its general form, the Multi-agent Epistemic Planning (MEP) problem involves multiple agents who need to reason about both the state of the world and the information flow between agents. In a MEP problem, multiple approaches have been developed recently with varying restrictions, such as considering only the concept of knowledge while not allowing the idea of belief, or not allowing for ``complex" modal operators such as those needed to handle dynamic common knowledge. While the diversity of approaches has led to a deeper understanding of the problem space, the lack of a standardized way to specify MEP problems independently of solution approaches has created difficulties in comparing performance of planners, identifying promising techniques, exploring new strategies like ensemble methods, and making it easy for new researchers to contribute to this research area. To address the situation, we propose a unified way of specifying EP problems - the Epistemic Planning Domain Definition Language, E-PDDL. We show that E-PPDL can be supported by leading MEP planners and provide corresponding parser code that translates EP problems specified in E-PDDL into (M)EP problems that can be handled by several planners. This work is also useful in building more general epistemic planning environments where we envision a meta-cognitive module that takes a planning problem in E-PDDL, identifies and assesses some of its features, and autonomously decides which planner is the best one to solve it.

Tom Achache, Lior Horesh, John Smolin

We implement a Quantum Autoencoder (QAE) as a quantum circuit capable of correcting Greenberger-Horne-Zeilinger (GHZ) states subject to various noisy quantum channels : the bit-flip channel and the more general quantum depolarizing channel. The QAE shows particularly interesting results, as it enables to perform an almost perfect reconstruction of noisy states, but can also, more surprisingly, act as a generative model to create noise-free GHZ states. Finally, we detail a useful application of QAEs : Quantum Secret Sharing (QSS). We analyze how noise corrupts QSS, causing it to fail, and show how the QAE allows the QSS protocol to succeed even in the presence of noise.

Yunfei Teng, Anna Choromanska, Murray Campbell et al.

This paper studies a new design of the optimization algorithm for training deep learning models with a fixed architecture of the classification network in a continual learning framework. The training data is non-stationary and the non-stationarity is imposed by a sequence of distinct tasks. We first analyze a deep model trained on only one learning task in isolation and identify a region in network parameter space, where the model performance is close to the recovered optimum. We provide empirical evidence that this region resembles a cone that expands along the convergence direction. We study the principal directions of the trajectory of the optimizer after convergence and show that traveling along a few top principal directions can quickly bring the parameters outside the cone but this is not the case for the remaining directions. We argue that catastrophic forgetting in a continual learning setting can be alleviated when the parameters are constrained to stay within the intersection of the plausible cones of individual tasks that were so far encountered during training. Based on this observation we present our direction-constrained optimization (DCO) method, where for each task we introduce a linear autoencoder to approximate its corresponding top forbidden principal directions. They are then incorporated into the loss function in the form of a regularization term for the purpose of learning the coming tasks without forgetting. Furthermore, in order to control the memory growth as the number of tasks increases, we propose a memory-efficient version of our algorithm called compressed DCO (DCO-COMP) that allocates a memory of fixed size for storing all autoencoders. We empirically demonstrate that our algorithm performs favorably compared to other state-of-art regularization-based continual learning methods.

Nadiia Chepurko, Kenneth L. Clarkson, Lior Horesh et al.

We create classical (non-quantum) dynamic data structures supporting queries for recommender systems and least-squares regression that are comparable to their quantum analogues. De-quantizing such algorithms has received a flurry of attention in recent years; we obtain sharper bounds for these problems. More significantly, we achieve these improvements by arguing that the previous quantum-inspired algorithms for these problems are doing leverage or ridge-leverage score sampling in disguise; these are powerful and standard techniques in randomized numerical linear algebra. With this recognition, we are able to employ the large body of work in numerical linear algebra to obtain algorithms for these problems that are simpler or faster (or both) than existing approaches. Our experiments demonstrate that the proposed data structures also work well on real-world datasets.

Vassilis Kalantzis, Georgios Kollias, Shashanka Ubaru et al.

This paper considers the problem of updating the rank-k truncated Singular Value Decomposition (SVD) of matrices subject to the addition of new rows and/or columns over time. Such matrix problems represent an important computational kernel in applications such as Latent Semantic Indexing and Recommender Systems. Nonetheless, the proposed framework is purely algebraic and targets general updating problems. The algorithm presented in this paper undertakes a projection view-point and focuses on building a pair of subspaces which approximate the linear span of the sought singular vectors of the updated matrix. We discuss and analyze two different choices to form the projection subspaces. Results on matrices from real applications suggest that the proposed algorithm can lead to higher accuracy, especially for the singular triplets associated with the largest modulus singular values. Several practical details and key differences with other approaches are also discussed.

Grady Booch, Francesco Fabiano, Lior Horesh et al.

This paper proposes a research direction to advance AI which draws inspiration from cognitive theories of human decision making. The premise is that if we gain insights about the causes of some human capabilities that are still lacking in AI (for instance, adaptability, generalizability, common sense, and causal reasoning), we may obtain similar capabilities in an AI system by embedding these causal components. We hope that the high-level description of our vision included in this paper, as well as the several research questions that we propose to consider, can stimulate the AI research community to define, try and evaluate new methodologies, frameworks, and evaluation metrics, in the spirit of achieving a better understanding of both human and machine intelligence.

Vernon Austel, Cristina Cornelio, Sanjeeb Dash et al.

The Symbolic Regression (SR) problem, where the goal is to find a regression function that does not have a pre-specified form but is any function that can be composed of a list of operators, is a hard problem in machine learning, both theoretically and computationally. Genetic programming based methods, that heuristically search over a very large space of functions, are the most commonly used methods to tackle SR problems. An alternative mathematical programming approach, proposed in the last decade, is to express the optimal symbolic expression as the solution of a system of nonlinear equations over continuous and discrete variables that minimizes a certain objective, and to solve this system via a global solver for mixed-integer nonlinear programming problems. Algorithms based on the latter approach are often very slow. We propose a hybrid algorithm that combines mixed-integer nonlinear optimization with explicit enumeration and incorporates constraints from dimensional analysis. We show that our algorithm is competitive, for some synthetic data sets, with a state-of-the-art SR software and a recent physics-inspired method called AI Feynman.

Shaokai Lin, Zichuan Wang, Lior Horesh

With the emergence of quantum computing and quantum networks, many communication protocols that take advantage of the unique properties of quantum mechanics to achieve a secure bidirectional exchange of information, have been proposed. In this study, we propose a new quantum communication protocol, called Continuous Quantum Secure Dialogue (CQSD), that allows two parties to continuously exchange messages without halting while ensuring the privacy of the conversation. Compared to existing protocols, CQSD improves the efficiency of quantum communication. In addition, we offer an implementation of the CQSD protocol using the Qiskit framework. Finally, we conduct a security analysis of the CQSD protocol in the context of several common forms of attack.

Osman Asif Malik, Shashanka Ubaru, Lior Horesh et al.

Many irregular domains such as social networks, financial transactions, neuron connections, and natural language constructs are represented using graph structures. In recent years, a variety of graph neural networks (GNNs) have been successfully applied for representation learning and prediction on such graphs. In many of the real-world applications, the underlying graph changes over time, however, most of the existing GNNs are inadequate for handling such dynamic graphs. In this paper we propose a novel technique for learning embeddings of dynamic graphs using a tensor algebra framework. Our method extends the popular graph convolutional network (GCN) for learning representations of dynamic graphs using the recently proposed tensor M-product technique. Theoretical results presented establish a connection between the proposed tensor approach and spectral convolution of tensors. The proposed method TM-GCN is consistent with the Message Passing Neural Network (MPNN) framework, accounting for both spatial and temporal message passing. Numerical experiments on real-world datasets demonstrate the performance of the proposed method for edge classification and link prediction tasks on dynamic graphs. We also consider an application related to the COVID-19 pandemic, and show how our method can be used for early detection of infected individuals from contact tracing data.

Murphy Yuezhen Niu, Lior Horesh, Isaac Chuang

To understand the fundamental trade-offs between training stability, temporal dynamics and architectural complexity of recurrent neural networks~(RNNs), we directly analyze RNN architectures using numerical methods of ordinary differential equations~(ODEs). We define a general family of RNNs--the ODERNNs--by relating the composition rules of RNNs to integration methods of ODEs at discrete time steps. We show that the degree of RNN's functional nonlinearity $n$ and the range of its temporal memory $t$ can be mapped to the corresponding stage of Runge-Kutta recursion and the order of time-derivative of the ODEs. We prove that popular RNN architectures, such as LSTM and URNN, fit into different orders of $n$-$t$-ODERNNs. This exact correspondence between RNN and ODE helps us to establish the sufficient conditions for RNN training stability and facilitates more flexible top-down designs of new RNN architectures using large varieties of toolboxes from numerical integration of ODEs. We provide such an example: Quantum-inspired Universal computing Neural Network~(QUNN), which reduces the required number of training parameters from polynomial in both data length and temporal memory length to only linear in temporal memory length.

Elizabeth Newman, Lior Horesh, Haim Avron et al.

We propose a tensor neural network ($t$-NN) framework that offers an exciting new paradigm for designing neural networks with multidimensional (tensor) data. Our network architecture is based on the $t$-product (Kilmer and Martin, 2011), an algebraic formulation to multiply tensors via circulant convolution. In this $t$-product algebra, we interpret tensors as $t$-linear operators analogous to matrices as linear operators, and hence our framework inherits mimetic matrix properties. To exemplify the elegant, matrix-mimetic algebraic structure of our $t$-NNs, we expand on recent work (Haber and Ruthotto, 2017) which interprets deep neural networks as discretizations of non-linear differential equations and introduces stable neural networks which promote superior generalization. Motivated by this dynamic framework, we introduce a stable $t$-NN which facilitates more rapid learning because of its reduced, more powerful parameterization. Through our high-dimensional design, we create a more compact parameter space and extract multidimensional correlations otherwise latent in traditional algorithms. We further generalize our $t$-NN framework to a family of tensor-tensor products (Kernfeld, Kilmer, and Aeron, 2015) which still induce a matrix-mimetic algebraic structure. Through numerical experiments on the MNIST and CIFAR-10 datasets, we demonstrate the more powerful parameterizations and improved generalizability of stable $t$-NNs.

Remi R. Lam, Lior Horesh, Haim Avron et al.

Mathematical models are used extensively for diverse tasks including analysis, optimization, and decision making. Frequently, those models are principled but imperfect representations of reality. This is either due to incomplete physical description of the underlying phenomenon (simplified governing equations, defective boundary conditions, etc.), or due to numerical approximations (discretization, linearization, round-off error, etc.). Model misspecification can lead to erroneous model predictions, and respectively suboptimal decisions associated with the intended end-goal task. To mitigate this effect, one can amend the available model using limited data produced by experiments or higher fidelity models. A large body of research has focused on estimating explicit model parameters. This work takes a different perspective and targets the construction of a correction model operator with implicit attributes. We investigate the case where the end-goal is inversion and illustrate how appropriate choices of properties imposed upon the correction and corrected operator lead to improved end-goal insights.

Vernon Austel, Sanjeeb Dash, Oktay Gunluk et al.

In this study we introduce a new technique for symbolic regression that guarantees global optimality. This is achieved by formulating a mixed integer non-linear program (MINLP) whose solution is a symbolic mathematical expression of minimum complexity that explains the observations. We demonstrate our approach by rediscovering Kepler's law on planetary motion using exoplanet data and Galileo's pendulum periodicity equation using experimental data.

Elizabeth Newman, Misha Kilmer, Lior Horesh

From linear classifiers to neural networks, image classification has been a widely explored topic in mathematics, and many algorithms have proven to be effective classifiers. However, the most accurate classifiers typically have significantly high storage costs, or require complicated procedures that may be computationally expensive. We present a novel (nonlinear) classification approach using truncation of local tensor singular value decompositions (tSVD) that robustly offers accurate results, while maintaining manageable storage costs. Our approach takes advantage of the optimality of the representation under the tensor algebra described to determine to which class an image belongs. We extend our approach to a method that can determine specific pairwise match scores, which could be useful in, for example, object recognition problems where pose/position are different. We demonstrate the promise of our new techniques on the MNIST data set.

Gal Shulkind, Lior Horesh, Haim Avron

We consider a class of misspecified dynamical models where the governing term is only approximately known. Under the assumption that observations of the system's evolution are accessible for various initial conditions, our goal is to infer a non-parametric correction to the misspecified driving term such as to faithfully represent the system dynamics and devise system evolution predictions for unobserved initial conditions. We model the unknown correction term as a Gaussian Process and analyze the problem of efficient experimental design to find an optimal correction term under constraints such as a limited experimental budget. We suggest a novel formulation for experimental design for this Gaussian Process and show that approximately optimal (up to a constant factor) designs may be efficiently derived by utilizing results from the literature on submodular optimization. Our numerical experiments exemplify the effectiveness of these techniques.

Tara N. Sainath, Lior Horesh, Brian Kingsbury et al.

Hessian-free training has become a popular parallel second or- der optimization technique for Deep Neural Network training. This study aims at speeding up Hessian-free training, both by means of decreasing the amount of data used for training, as well as through reduction of the number of Krylov subspace solver iterations used for implicit estimation of the Hessian. In this paper, we develop an L-BFGS based preconditioning scheme that avoids the need to access the Hessian explicitly. Since L-BFGS cannot be regarded as a fixed-point iteration, we further propose the employment of flexible Krylov subspace solvers that retain the desired theoretical convergence guarantees of their conventional counterparts. Second, we propose a new sampling algorithm, which geometrically increases the amount of data utilized for gradient and Krylov subspace iteration calculations. On a 50-hr English Broadcast News task, we find that these methodologies provide roughly a 1.5x speed-up, whereas, on a 300-hr Switchboard task, these techniques provide over a 2.3x speedup, with no loss in WER. These results suggest that even further speed-up is expected, as problems scale and complexity grows.