Learning Graphical Models
Reinforcement Learning on Reconfigurable Hardware: Overcoming Material Variability in Laser Material Processing
Masinelli, Giulio, Rajani, Chang, Hoffmann, Patrik, Wasmer, Kilian, Atienza, David
Ensuring consistent processing quality is challenging in laser processes due to varying material properties and surface conditions. Although some approaches have shown promise in solving this problem via automation, they often rely on predetermined targets or are limited to simulated environments. To address these shortcomings, we propose a novel real-time reinforcement learning approach for laser process control, implemented on a Field Programmable Gate Array to achieve real-time execution. Our experimental results from laser welding tests on stainless steel samples with a range of surface roughnesses validated the method's ability to adapt autonomously, without relying on reward engineering or prior setup information. Specifically, the algorithm learned the correct power profile for each unique surface characteristic, demonstrating significant improvements over hand-engineered optimal constant power strategies -- up to 23% better performance on rougher surfaces and 7% on mixed surfaces. This approach represents a significant advancement in automating and optimizing laser processes, with potential applications across multiple industries.
Model Successor Functions
Chang, Yingshan, Bisk, Yonatan
The notion of generalization has moved away from the classical one defined in statistical learning theory towards an emphasis on out-of-domain generalization (OODG). Recently, there is a growing focus on inductive generalization, where a progression of difficulty implicitly governs the direction of domain shifts. In inductive generalization, it is often assumed that the training data lie in the easier side, while the testing data lie in the harder side. The challenge is that training data are always finite, but a learner is expected to infer an inductive principle that could be applied in an unbounded manner. This emerging regime has appeared in the literature under different names, such as length/logical/algorithmic extrapolation, but a formal definition is lacking. This work provides such a formalization that centers on the concept of model successors. Then we outline directions to adapt well-established techniques towards the learning of model successors. This work calls for restructuring of the research discussion around inductive generalization from fragmented task-centric communities to a more unified effort, focused on universal properties of learning and computation.
Decoding-based Regression
Language models have recently been shown capable of performing regression tasks wherein numeric predictions are represented as decoded strings. In this work, we provide theoretical grounds for this capability and furthermore investigate the utility of causal auto-regressive sequence models when they are applied to any feature representation. We find that, despite being trained in the usual way - for next-token prediction via cross-entropy loss - decoding-based regression is as performant as traditional approaches for tabular regression tasks, while being flexible enough to capture arbitrary distributions, such as in the task of density estimation.
How to Build a Quantum Supercomputer: Scaling from Hundreds to Millions of Qubits
Mohseni, Masoud, Scherer, Artur, Johnson, K. Grace, Wertheim, Oded, Otten, Matthew, Aadit, Navid Anjum, Alexeev, Yuri, Bresniker, Kirk M., Camsari, Kerem Y., Chapman, Barbara, Chatterjee, Soumitra, Dagnew, Gebremedhin A., Esposito, Aniello, Fahim, Farah, Fiorentino, Marco, Gajjar, Archit, Khalid, Abdullah, Kong, Xiangzhou, Kulchytskyy, Bohdan, Kyoseva, Elica, Li, Ruoyu, Lott, P. Aaron, Markov, Igor L., McDermott, Robert F., Pedretti, Giacomo, Rao, Pooja, Rieffel, Eleanor, Silva, Allyson, Sorebo, John, Spentzouris, Panagiotis, Steiner, Ziv, Torosov, Boyan, Venturelli, Davide, Visser, Robert J., Webb, Zak, Zhan, Xin, Cohen, Yonatan, Ronagh, Pooya, Ho, Alan, Beausoleil, Raymond G., Martinis, John M.
In the span of four decades, quantum computation has evolved from an intellectual curiosity to a potentially realizable technology. Today, small-scale demonstrations have become possible for quantum algorithmic primitives on hundreds of physical qubits and proof-of-principle error-correction on a single logical qubit. Nevertheless, despite significant progress and excitement, the path toward a full-stack scalable technology is largely unknown. There are significant outstanding quantum hardware, fabrication, software architecture, and algorithmic challenges that are either unresolved or overlooked. These issues could seriously undermine the arrival of utility-scale quantum computers for the foreseeable future. Here, we provide a comprehensive review of these scaling challenges. We show how the road to scaling could be paved by adopting existing semiconductor technology to build much higher-quality qubits, employing system engineering approaches, and performing distributed quantum computation within heterogeneous high-performance computing infrastructures. These opportunities for research and development could unlock certain promising applications, in particular, efficient quantum simulation/learning of quantum data generated by natural or engineered quantum systems. To estimate the true cost of such promises, we provide a detailed resource and sensitivity analysis for classically hard quantum chemistry calculations on surface-code error-corrected quantum computers given current, target, and desired hardware specifications based on superconducting qubits, accounting for a realistic distribution of errors. Furthermore, we argue that, to tackle industry-scale classical optimization and machine learning problems in a cost-effective manner, heterogeneous quantum-probabilistic computing with custom-designed accelerators should be considered as a complementary path toward scalability.
A Theoretical Justification for Asymmetric Actor-Critic Algorithms
Lambrechts, Gaspard, Ernst, Damien, Mahajan, Aditya
In reinforcement learning for partially observable environments, many successful algorithms were developed within the asymmetric learning paradigm. This paradigm leverages additional state information available at training time for faster learning. Although the proposed learning objectives are usually theoretically sound, these methods still lack a theoretical justification for their potential benefits. We propose such a justification for asymmetric actor-critic algorithms with linear function approximators by adapting a finite-time convergence analysis to this setting. The resulting finite-time bound reveals that the asymmetric critic eliminates an error term arising from aliasing in the agent state.
Combining physics-based and data-driven models: advancing the frontiers of research with Scientific Machine Learning
Quarteroni, Alfio, Gervasio, Paola, Regazzoni, Francesco
Scientific Machine Learning (SciML) is a recently emerged research field which combines physics-based and data-driven models for the numerical approximation of differential problems. Physics-based models rely on the physical understanding of the problem at hand, subsequent mathematical formulation, and numerical approximation. Data-driven models instead aim to extract relations between input and output data without arguing any causality principle underlining the available data distribution. In recent years, data-driven models have been rapidly developed and popularized. Such a diffusion has been triggered by a huge availability of data (the so-called big data), an increasingly cheap computing power, and the development of powerful machine learning algorithms. SciML leverages the physical awareness of physics-based models and, at the same time, the efficiency of data-driven algorithms. With SciML, we can inject physics and mathematical knowledge into machine learning algorithms. Yet, we can rely on data-driven algorithms' capability to discover complex and non-linear patterns from data and improve the descriptive capacity of physics-based models. After recalling the mathematical foundations of digital modelling and machine learning algorithms, and presenting the most popular machine learning architectures, we discuss the great potential of a broad variety of SciML strategies in solving complex problems governed by partial differential equations. Finally, we illustrate the successful application of SciML to the simulation of the human cardiac function, a field of significant socio-economic importance that poses numerous challenges on both the mathematical and computational fronts. The corresponding mathematical model is a complex system of non-linear ordinary and partial differential equations describing the electromechanics, valve dynamics, blood circulation, perfusion in the coronary tree, and torso potential. Despite the robustness and accuracy of physics-based models, certain aspects, such as unveiling constitutive laws for cardiac cells and myocardial material properties, as well as devising efficient reduced order models to dominate the extraordinary computational complexity, have been successfully tackled by leveraging data-driven models.
BARNN: A Bayesian Autoregressive and Recurrent Neural Network
Coscia, Dario, Welling, Max, Demo, Nicola, Rozza, Gianluigi
Autoregressive and recurrent networks have achieved remarkable progress across various fields, from weather forecasting to molecular generation and Large Language Models. Despite their strong predictive capabilities, these models lack a rigorous framework for addressing uncertainty, which is key in scientific applications such as PDE solving, molecular generation and Machine Learning Force Fields. To address this shortcoming we present BARNN: a variational Bayesian Autoregressive and Recurrent Neural Network. BARNNs aim to provide a principled way to turn any autoregressive or recurrent model into its Bayesian version. BARNN is based on the variational dropout method, allowing to apply it to large recurrent neural networks as well. We also introduce a temporal version of the "Variational Mixtures of Posteriors" prior (tVAMP-prior) to make Bayesian inference efficient and well-calibrated. Extensive experiments on PDE modelling and molecular generation demonstrate that BARNN not only achieves comparable or superior accuracy compared to existing methods, but also excels in uncertainty quantification and modelling long-range dependencies.
adabmDCA 2.0 -- a flexible but easy-to-use package for Direct Coupling Analysis
Rosset, Lorenzo, Netti, Roberto, Muntoni, Anna Paola, Weigt, Martin, Zamponi, Francesco
In this methods article, we provide a flexible but easy-to-use implementation of Direct Coupling Analysis (DCA) based on Boltzmann machine learning, together with a tutorial on how to use it. The package \texttt{adabmDCA 2.0} is available in different programming languages (C++, Julia, Python) usable on different architectures (single-core and multi-core CPU, GPU) using a common front-end interface. In addition to several learning protocols for dense and sparse generative DCA models, it allows to directly address common downstream tasks like residue-residue contact prediction, mutational-effect prediction, scoring of sequence libraries and generation of artificial sequences for sequence design. It is readily applicable to protein and RNA sequence data.
Achieving $\widetilde{\mathcal{O}}(\sqrt{T})$ Regret in Average-Reward POMDPs with Known Observation Models
Russo, Alessio, Metelli, Alberto Maria, Restelli, Marcello
Reinforcement Learning (RL) (Sutton and Barto, We tackle average-reward infinite-horizon 2018) tackles the sequential decision-making problem POMDPs with an unknown transition model of an agent interacting with an unknown or partially but a known observation model, a setting known environment with the goal of maximizing the that has been previously addressed in two long-term sum of rewards. The RL agent should tradeoff limiting ways: (i) frequentist methods relying between exploring the environment to learn its on suboptimal stochastic policies having structure and exploiting the estimates to compute a a minimum probability of choosing each action, policy that maximizes the reward. This problem has and (ii) Bayesian approaches employing been successfully addressed in past works under the the optimal policy class but requiring MDP formulation (Bartlett and Tewari, 2009; Jaksch strong assumptions about the consistency et al., 2010; Zanette and Brunskill, 2019). MDPs assume of employed estimators. Our work removes full observability of the state space but this assumption these limitations by proving convenient estimation is often violated in many real-world scenarios guarantees for the transition model such as robotics or finance, where only a partial and introducing an optimistic algorithm that observation of the environment is available. In this leverages the optimal class of deterministic case, it is more appropriate to model the problem using belief-based policies. We introduce modifications Partially-Observable MDPs (Sondik, 1978).
Best Policy Learning from Trajectory Preference Feedback
Agnihotri, Akhil, Jain, Rahul, Ramachandran, Deepak, Wen, Zheng
We address the problem of best policy identification in preference-based reinforcement learning (PbRL), where learning occurs from noisy binary preferences over trajectory pairs rather than explicit numerical rewards. This approach is useful for post-training optimization of generative AI models during multi-turn user interactions, where preference feedback is more robust than handcrafted reward models. In this setting, learning is driven by both an offline preference dataset -- collected from a rater of unknown 'competence' -- and online data collected with pure exploration. Since offline datasets may exhibit out-of-distribution (OOD) biases, principled online data collection is necessary. To address this, we propose Posterior Sampling for Preference Learning ($\mathsf{PSPL}$), a novel algorithm inspired by Top-Two Thompson Sampling, that maintains independent posteriors over the true reward model and transition dynamics. We provide the first theoretical guarantees for PbRL in this setting, establishing an upper bound on the simple Bayesian regret of $\mathsf{PSPL}$. Since the exact algorithm can be computationally impractical, we also provide an approximate version that outperforms existing baselines.