In recent years, machine learning has profoundly reshaped the field of chemistry, facilitating significant advancements across various applications, including the prediction of molecular properties and the generation of molecular structures. Language models and graph-based models are extensively utilized within this domain, consistently achieving state-of-the-art results across an array of tasks. However, the prevailing practice of representing chemical compounds in the SMILES format -- used by most datasets and many language models -- presents notable limitations as a training data format. In contrast, chemical fingerprints offer a more physically informed representation of compounds, thereby enhancing their suitability for model training. This study aims to develop a language model that is specifically trained on fingerprints. Furthermore, we introduce a bimodal architecture that integrates this language model with a graph model. Our proposed methodology synthesizes these approaches, utilizing RoBERTa as the language model and employing Graph Isomorphism Networks (GIN), Graph Convolutional Networks (GCN) and Graphormer as graph models. This integration results in a significant improvement in predictive performance compared to conventional strategies for tasks such as Quantitative Structure-Activity Relationship (QSAR) and the prediction of nuclear magnetic resonance (NMR) spectra, among others.

Hyperbolic representation learning is well known for its ability to capture hierarchical information. However, the distance between samples from different levels of hierarchical classes can be required large. We reveal that the hyperbolic discriminant objective forces the backbone to capture this hierarchical information, which may inevitably increase the Lipschitz constant of the backbone. This can hinder the full utilization of the backbone's generalization ability. To address this issue, we introduce second-order pooling into hyperbolic representation learning, as it naturally increases the distance between samples without compromising the generalization ability of the input features. In this way, the Lipschitz constant of the backbone does not necessarily need to be large. However, current off-the-shelf low-dimensional bilinear pooling methods cannot be directly employed in hyperbolic representation learning because they inevitably reduce the distance expansion capability. To solve this problem, we propose a kernel approximation regularization, which enables the low-dimensional bilinear features to approximate the kernel function well in low-dimensional space. Finally, we conduct extensive experiments on graph-structured datasets to demonstrate the effectiveness of the proposed method.

Statistical data heterogeneity is a significant barrier to convergence in federated learning (FL). While prior work has advanced heterogeneous FL through better optimization objectives, these methods fall short when there is extreme data heterogeneity among collaborating participants. We hypothesize that convergence under extreme data heterogeneity is primarily hindered due to the aggregation of conflicting updates from the participants in the initial collaboration rounds. To overcome this problem, we propose a warmup phase where each participant learns a personalized mask and updates only a subnetwork of the full model. This personalized warmup allows the participants to focus initially on learning specific subnetworks tailored to the heterogeneity of their data. After the warmup phase, the participants revert to standard federated optimization, where all parameters are communicated. We empirically demonstrate that the proposed personalized warmup via subnetworks (FedPeWS) approach improves accuracy and convergence speed over standard federated optimization methods.

Adaptive methods are extremely popular in machine learning as they make learning rate tuning less expensive. This paper introduces a novel optimization algorithm named KATE, which presents a scale-invariant adaptation of the well-known AdaGrad algorithm. We prove the scale-invariance of KATE for the case of Generalized Linear Models. Moreover, for general smooth non-convex problems, we establish a convergence rate of $O \left(\frac{\log T}{\sqrt{T}} \right)$ for KATE, matching the best-known ones for AdaGrad and Adam. We also compare KATE to other state-of-the-art adaptive algorithms Adam and AdaGrad in numerical experiments with different problems, including complex machine learning tasks like image classification and text classification on real data. The results indicate that KATE consistently outperforms AdaGrad and matches/surpasses the performance of Adam in all considered scenarios.

Large Language Models (LLMs) have become pivotal in addressing reasoning tasks across diverse domains, including arithmetic, commonsense, and symbolic reasoning. They utilize prompting techniques such as Exploration-of-Thought, Decomposition, and Refinement to effectively navigate and solve intricate tasks. Despite these advancements, the application of LLMs to Combinatorial Problems (CPs), known for their NP-hardness and critical roles in logistics and resource management remains underexplored. To address this gap, we introduce a novel prompting strategy: Self-Guiding Exploration (SGE), designed to enhance the performance of solving CPs. SGE operates autonomously, generating multiple thought trajectories for each CP task. It then breaks these trajectories down into actionable subtasks, executes them sequentially, and refines the results to ensure optimal outcomes. We present our research as the first to apply LLMs to a broad range of CPs and demonstrate that SGE outperforms existing prompting strategies by over 27.84% in CP optimization performance. Additionally, SGE achieves a 2.46% higher accuracy over the best existing results in other reasoning tasks (arithmetic, commonsense, and symbolic). Our implementation is available online.

This paper introduces a reinforcement learning approach to optimize the Stochastic Vehicle Routing Problem with Time Windows (SVRP), focusing on reducing travel costs in goods delivery. We develop a novel SVRP formulation that accounts for uncertain travel costs and demands, alongside specific customer time windows. An attention-based neural network trained through reinforcement learning is employed to minimize routing costs. Our approach addresses a gap in SVRP research, which traditionally relies on heuristic methods, by leveraging machine learning. The model outperforms the Ant-Colony Optimization algorithm, achieving a 1.73% reduction in travel costs. It uniquely integrates external information, demonstrating robustness in diverse environments, making it a valuable benchmark for future SVRP studies and industry application.

Conformal Prediction (CP) stands out as a robust framework for uncertainty quantification, which is crucial for ensuring the reliability of predictions. However, common CP methods heavily rely on data exchangeability, a condition often violated in practice. Existing approaches for tackling non-exchangeability lead to methods that are not computable beyond the simplest examples. This work introduces a new efficient approach to CP that produces provably valid confidence sets for fairly general non-exchangeable data distributions. We illustrate the general theory with applications to the challenging setting of federated learning under data heterogeneity between agents. Our method allows constructing provably valid personalized prediction sets for agents in a fully federated way. The effectiveness of the proposed method is demonstrated in a series of experiments on real-world datasets.

Integrating variable renewable energy into the grid has posed challenges to system operators in achieving optimal trade-offs among energy availability, cost affordability, and pollution controllability. This paper proposes a multi-agent reinforcement learning framework for managing energy transactions in microgrids. The framework addresses the challenges above: it seeks to optimize the usage of available resources by minimizing the carbon footprint while benefiting all stakeholders. The proposed architecture consists of three layers of agents, each pursuing different objectives. The first layer, comprised of prosumers and consumers, minimizes the total energy cost. The other two layers control the energy price to decrease the carbon impact while balancing the consumption and production of both renewable and conventional energy. This framework also takes into account fluctuations in energy demand and supply.

This work studies non-cooperative Multi-Agent Reinforcement Learning (MARL) where multiple agents interact in the same environment and whose goal is to maximize the individual returns. Challenges arise when scaling up the number of agents due to the resultant non-stationarity that the many agents introduce. In order to address this issue, Mean Field Games (MFG) rely on the symmetry and homogeneity assumptions to approximate games with very large populations. Recently, deep Reinforcement Learning has been used to scale MFG to games with larger number of states. Current methods rely on smoothing techniques such as averaging the q-values or the updates on the mean-field distribution. This work presents a different approach to stabilize the learning based on proximal updates on the mean-field policy. We name our algorithm Mean Field Proximal Policy Optimization (MF-PPO), and we empirically show the effectiveness of our method in the OpenSpiel framework.

A very large number of communications are typically required to solve distributed learning tasks, and this critically limits scalability and convergence speed in wireless communications applications. In this paper, we devise a Gradient Descent method with Sparsification and Error Correction (GD-SEC) to improve the communications efficiency in a general worker-server architecture. Motivated by a variety of wireless communications learning scenarios, GD-SEC reduces the number of bits per communication from worker to server with no degradation in the order of the convergence rate. This enables larger-scale model learning without sacrificing convergence or accuracy. At each iteration of GD-SEC, instead of directly transmitting the entire gradient vector, each worker computes the difference between its current gradient and a linear combination of its previously transmitted gradients, and then transmits the sparsified gradient difference to the server. A key feature of GD-SEC is that any given component of the gradient difference vector will not be transmitted if its magnitude is not sufficiently large. An error correction technique is used at each worker to compensate for the error resulting from sparsification. We prove that GD-SEC is guaranteed to converge for strongly convex, convex, and nonconvex optimization problems with the same order of convergence rate as GD. Furthermore, if the objective function is strongly convex, GD-SEC has a fast linear convergence rate. Numerical results not only validate the convergence rate of GD-SEC but also explore the communication bit savings it provides. Given a target accuracy, GD-SEC can significantly reduce the communications load compared to the best existing algorithms without slowing down the optimization process.