Learning Graphical Models
TACTIC: Task-Agnostic Contrastive pre-Training for Inter-Agent Communication
Yu, Peihong, Mishra, Manav, Zaidi, Syed, Tokekar, Pratap
The "sight range dilemma" in cooperative Multi-Agent Reinforcement Learning (MARL) presents a significant challenge: limited observability hinders team coordination, while extensive sight ranges lead to distracted attention and reduced performance. While communication can potentially address this issue, existing methods often struggle to generalize across different sight ranges, limiting their effectiveness. We propose TACTIC, Task-Agnostic Contrastive pre-Training strategy Inter-Agent Communication. TACTIC is an adaptive communication mechanism that enhances agent coordination even when the sight range during execution is vastly different from that during training. The communication mechanism encodes messages and integrates them with local observations, generating representations grounded in the global state using contrastive learning. By learning to generate and interpret messages that capture important information about the whole environment, TACTIC enables agents to effectively "see" more through communication, regardless of their sight ranges. We comprehensively evaluate TACTIC on the SMACv2 benchmark across various scenarios with broad sight ranges. The results demonstrate that TACTIC consistently outperforms traditional state-of-the-art MARL techniques with and without communication, in terms of generalizing to sight ranges different from those seen in training, particularly in cases of extremely limited or extensive observability.
A Survey on Large Language Models with some Insights on their Capabilities and Limitations
Matarazzo, Andrea, Torlone, Riccardo
The rapid advancement of artificial intelligence, particularly with the development of Large Language Models (LLMs) built on the transformer architecture, has redefined the capabilities of natural language processing. These models now exhibit remarkable performance across various language-related tasks, such as text generation, question answering, translation, and summarization, often rivaling human-like comprehension. More intriguingly, LLMs have demonstrated emergent abilities extending beyond their core functions, showing proficiency in tasks like commonsense reasoning, code generation, and arithmetic. This survey paper explores the foundational components, scaling mechanisms, and architectural strategies that drive these capabilities. Emphasizing models like GPT and LLaMA, we analyze the impact of exponential data and computational growth on LLM performance, while also addressing the trade-offs associated with scaling. We also examine LLM applications across sectors, such as healthcare, finance, education, and law, highlighting their adaptability and potential to solve domain-specific challenges. Central to this work are the questions of how LLMs generalize across diverse tasks, exhibit planning, and reasoning abilities, and whether these emergent abilities can be systematically elicited or enhanced. In particular, we provide some insights into the CoT (Chain of Thought) and PoT (Plan of Thought) abilities within LLMs, focusing on how pre-training data influences their emergence. Additionally, we investigate LLM-modulo frameworks that integrate external systems, allowing LLMs to handle complex, dynamic tasks. By analyzing these factors, this paper aims to foster the ongoing discussion on the capabilities and limits of LLMs, promoting their responsible development and application in novel and increasingly complex environments.
SMDP-Based Dynamic Batching for Improving Responsiveness and Energy Efficiency of Batch Services
Xu, Yaodan, Zhou, Sheng, Niu, Zhisheng
For servers incorporating parallel computing resources, batching is a pivotal technique for providing efficient and economical services at scale. Parallel computing resources exhibit heightened computational and energy efficiency when operating with larger batch sizes. However, in the realm of online services, the adoption of a larger batch size may lead to longer response times. This paper aims to provide a dynamic batching scheme that delicately balances latency and efficiency. The system is modeled as a batch service queue with size-dependent service times. Then, the design of dynamic batching is formulated as a semi-Markov decision process (SMDP) problem, with the objective of minimizing the weighted sum of average response time and average power consumption. A method is proposed to derive an approximate optimal SMDP solution, representing the chosen dynamic batching policy. By introducing an abstract cost to reflect the impact of "tail" states, the space complexity and the time complexity of the procedure can decrease by 63.5% and 98%, respectively. Numerical results showcase the superiority of SMDP-based batching policies across various parameter setups. Additionally, the proposed scheme exhibits noteworthy flexibility in balancing power consumption and latency.
Practical machine learning is learning on small samples
Based on limited observations, machine learning discerns a dependence which is expected to hold in the future. What makes it possible? Statistical learning theory imagines indefinitely increasing training sample to justify its approach. In reality, there is no infinite time or even infinite general population for learning. Here I argue that practical machine learning is based on an implicit assumption that underlying dependence is relatively ``smooth" : likely, there are no abrupt differences in feedback between cases with close data points. From this point of view learning shall involve selection of the hypothesis ``smoothly" approximating the training set. I formalize this as Practical learning paradigm. The paradigm includes terminology and rules for description of learners. Popular learners (local smoothing, k-NN, decision trees, Naive Bayes, SVM for classification and for regression) are shown here to be implementations of this paradigm.
Segmenting Action-Value Functions Over Time-Scales in SARSA via TD($\Delta$)
In numerous episodic reinforcement learning (RL) settings, SARSA-based methodologies are employed to enhance policies aimed at maximizing returns over long horizons. Conventional SARSA algorithms, however, have difficulties in balancing bias and variation due to the reliance on a singular, fixed discount factor. This study expands the temporal difference decomposition approach, TD($\Delta$), to the SARSA algorithm, which we designate as SARSA($\Delta$). SARSA, a widely utilised on-policy RL method, enhances action-value functions via temporal difference updates. TD($\Delta$) facilitates learning over several time-scales by breaking the action-value function into components associated with distinct discount factors. This decomposition improves learning efficiency and stability, particularly in problems necessitating long-horizon optimization. We illustrate that our methodology mitigates bias in SARSA's updates while facilitating accelerated convergence in both deterministic and stochastic environments. Experimental findings across many benchmark tasks indicate that the proposed SARSA($\Delta$) surpasses conventional TD learning methods in both tabular and deep RL environments.
Unified Native Spaces in Kernel Methods
Emery, Xavier, Porcu, Emilio, Bevilacqua, Moreno
There exists a plethora of parametric models for positive definite kernels, and their use is ubiquitous in disciplines as diverse as statistics, machine learning, numerical analysis, and approximation theory. Usually, the kernel parameters index certain features of an associated process. Amongst those features, smoothness (in the sense of Sobolev spaces, mean square differentiability, and fractal dimensions), compact or global supports, and negative dependencies (hole effects) are of interest to several theoretical and applied disciplines. This paper unifies a wealth of well-known kernels into a single parametric class that encompasses them as special cases, attained either by exact parameterization or through parametric asymptotics. We furthermore characterize the Sobolev space that is norm equivalent to the RKHS associated with the new kernel. As a by-product, we infer the Sobolev spaces that are associated with existing classes of kernels. We illustrate the main properties of the new class, show how this class can switch from compact to global supports, and provide special cases for which the kernel attains negative values over nontrivial intervals. Hence, the proposed class of kernel is the reproducing kernel of a very rich Hilbert space that contains many special cases, including the celebrated Mat\'ern and Wendland kernels, as well as their aliases with hole effects.
Reflections from the 2024 Large Language Model (LLM) Hackathon for Applications in Materials Science and Chemistry
Zimmermann, Yoel, Bazgir, Adib, Afzal, Zartashia, Agbere, Fariha, Ai, Qianxiang, Alampara, Nawaf, Al-Feghali, Alexander, Ansari, Mehrad, Antypov, Dmytro, Aswad, Amro, Bai, Jiaru, Baibakova, Viktoriia, Biswajeet, Devi Dutta, Bitzek, Erik, Bocarsly, Joshua D., Borisova, Anna, Bran, Andres M, Brinson, L. Catherine, Calderon, Marcel Moran, Canalicchio, Alessandro, Chen, Victor, Chiang, Yuan, Circi, Defne, Charmes, Benjamin, Chaudhary, Vikrant, Chen, Zizhang, Chiu, Min-Hsueh, Clymo, Judith, Dabhadkar, Kedar, Daelman, Nathan, Datar, Archit, de Jong, Wibe A., Evans, Matthew L., Fard, Maryam Ghazizade, Fisicaro, Giuseppe, Gangan, Abhijeet Sadashiv, George, Janine, Gonzalez, Jose D. Cojal, Götte, Michael, Gupta, Ankur K., Harb, Hassan, Hong, Pengyu, Ibrahim, Abdelrahman, Ilyas, Ahmed, Imran, Alishba, Ishimwe, Kevin, Issa, Ramsey, Jablonka, Kevin Maik, Jones, Colin, Josephson, Tyler R., Juhasz, Greg, Kapoor, Sarthak, Kang, Rongda, Khalighinejad, Ghazal, Khan, Sartaaj, Klawohn, Sascha, Kuman, Suneel, Ladines, Alvin Noe, Leang, Sarom, Lederbauer, Magdalena, Sheng-Lun, null, Liao, null, Liu, Hao, Liu, Xuefeng, Lo, Stanley, Madireddy, Sandeep, Maharana, Piyush Ranjan, Maheshwari, Shagun, Mahjoubi, Soroush, Márquez, José A., Mills, Rob, Mohanty, Trupti, Mohr, Bernadette, Moosavi, Seyed Mohamad, Moßhammer, Alexander, Naghdi, Amirhossein D., Naik, Aakash, Narykov, Oleksandr, Näsström, Hampus, Nguyen, Xuan Vu, Ni, Xinyi, O'Connor, Dana, Olayiwola, Teslim, Ottomano, Federico, Ozhan, Aleyna Beste, Pagel, Sebastian, Parida, Chiku, Park, Jaehee, Patel, Vraj, Patyukova, Elena, Petersen, Martin Hoffmann, Pinto, Luis, Pizarro, José M., Plessers, Dieter, Pradhan, Tapashree, Pratiush, Utkarsh, Puli, Charishma, Qin, Andrew, Rajabi, Mahyar, Ricci, Francesco, Risch, Elliot, Ríos-García, Martiño, Roy, Aritra, Rug, Tehseen, Sayeed, Hasan M, Scheidgen, Markus, Schilling-Wilhelmi, Mara, Schloz, Marcel, Schöppach, Fabian, Schumann, Julia, Schwaller, Philippe, Schwarting, Marcus, Sharlin, Samiha, Shen, Kevin, Shi, Jiale, Si, Pradip, D'Souza, Jennifer, Sparks, Taylor, Sudhakar, Suraj, Talirz, Leopold, Tang, Dandan, Taran, Olga, Terboven, Carla, Tropin, Mark, Tsymbal, Anastasiia, Ueltzen, Katharina, Unzueta, Pablo Andres, Vasan, Archit, Vinchurkar, Tirtha, Vo, Trung, Vogel, Gabriel, Völker, Christoph, Weinreich, Jan, Yang, Faradawn, Zaki, Mohd, Zhang, Chi, Zhang, Sylvester, Zhang, Weijie, Zhu, Ruijie, Zhu, Shang, Janssen, Jan, Li, Calvin, Foster, Ian, Blaiszik, Ben
Here, we present the outcomes from the second Large Language Model (LLM) Hackathon for Applications in Materials Science and Chemistry, which engaged participants across global hybrid locations, resulting in 34 team submissions. The submissions spanned seven key application areas and demonstrated the diverse utility of LLMs for applications in (1) molecular and material property prediction; (2) molecular and material design; (3) automation and novel interfaces; (4) scientific communication and education; (5) research data management and automation; (6) hypothesis generation and evaluation; and (7) knowledge extraction and reasoning from scientific literature. Each team submission is presented in a summary table with links to the code and as brief papers in the appendix. Beyond team results, we discuss the hackathon event and its hybrid format, which included physical hubs in Toronto, Montreal, San Francisco, Berlin, Lausanne, and Tokyo, alongside a global online hub to enable local and virtual collaboration. Overall, the event highlighted significant improvements in LLM capabilities since the previous year's hackathon, suggesting continued expansion of LLMs for applications in materials science and chemistry research. These outcomes demonstrate the dual utility of LLMs as both multipurpose models for diverse machine learning tasks and platforms for rapid prototyping custom applications in scientific research.
Multi-View Majority Vote Learning Algorithms: Direct Minimization of PAC-Bayesian Bounds
Hennequin, Mehdi, Zitouni, Abdelkrim, Benabdeslem, Khalid, Elghazel, Haytham, Gaci, Yacine
The PAC-Bayesian framework has significantly advanced the understanding of statistical learning, particularly for majority voting methods. Despite its successes, its application to multi-view learning -- a setting with multiple complementary data representations -- remains underexplored. In this work, we extend PAC-Bayesian theory to multi-view learning, introducing novel generalization bounds based on R\'enyi divergence. These bounds provide an alternative to traditional Kullback-Leibler divergence-based counterparts, leveraging the flexibility of R\'enyi divergence. Furthermore, we propose first- and second-order oracle PAC-Bayesian bounds and extend the C-bound to multi-view settings. To bridge theory and practice, we design efficient self-bounding optimization algorithms that align with our theoretical results.
Summarizing Bayesian Nonparametric Mixture Posterior -- Sliced Optimal Transport Metrics for Gaussian Mixtures
Existing methods to summarize posterior inference for mixture models focus on identifying a point estimate of the implied random partition for clustering, with density estimation as a secondary goal (Wade and Ghahramani, 2018; Dahl et al., 2022). We propose a novel approach for summarizing posterior inference in nonparametric Bayesian mixture models, prioritizing density estimation of the mixing measure (or mixture) as an inference target. One of the key features is the model-agnostic nature of the approach, which remains valid under arbitrarily complex dependence structures in the underlying sampling model. Using a decision-theoretic framework, our method identifies a point estimate by minimizing posterior expected loss. A loss function is defined as a discrepancy between mixing measures. Estimating the mixing measure implies inference on the mixture density and the random partition. Exploiting the discrete nature of the mixing measure, we use a version of sliced Wasserstein distance. We introduce two specific variants for Gaussian mixtures. The first, mixed sliced Wasserstein, applies generalized geodesic projections on the product of the Euclidean space and the manifold of symmetric positive definite matrices. The second, sliced mixture Wasserstein, leverages the linearity of Gaussian mixture measures for efficient projection.
Marketing Mix Modeling in Lemonade
Marketing mix modeling (MMM) is a widely used method to assess the effectiveness of marketing campaigns and optimize marketing strategies. Bayesian MMM is an advanced approach that allows for the incorporation of prior information, uncertainty quantification, and probabilistic predictions (1). In this paper, we describe the process of building a Bayesian MMM model for the online insurance company Lemonade. We first collected data on Lemonade's marketing activities, such as online advertising, social media, and brand marketing, as well as performance data. We then used a Bayesian framework to estimate the contribution of each marketing channel on total performance, while accounting for various factors such as seasonality, market trends, and macroeconomic indicators. To validate the model, we compared its predictions with the actual performance data from A/B-testing and sliding window holdout data (2). The results showed that the predicted contribution of each marketing channel is aligned with A/B test performance and is actionable. Furthermore, we conducted several scenario analyses using convex optimization to test the sensitivity of the model to different assumptions and to evaluate the impact of changes in the marketing mix on sales. The insights gained from the model allowed Lemonade to adjust their marketing strategy and allocate their budget more effectively. Our case study demonstrates the benefits of using Bayesian MMM for marketing attribution and optimization in a data-driven company like Lemonade. The approach is flexible, interpretable, and can provide valuable insights for decision-making.