Prateek Gupta

Prateek Gupta, Elias B. Khalil, Didier Chetélat et al. · utoronto

The expressive and computationally inexpensive bipartite Graph Neural Networks (GNN) have been shown to be an important component of deep learning based Mixed-Integer Linear Program (MILP) solvers. Recent works have demonstrated the effectiveness of such GNNs in replacing the branching (variable selection) heuristic in branch-and-bound (B&B) solvers. These GNNs are trained, offline and on a collection of MILPs, to imitate a very good but computationally expensive branching heuristic, strong branching. Given that B&B results in a tree of sub-MILPs, we ask (a) whether there are strong dependencies exhibited by the target heuristic among the neighboring nodes of the B&B tree, and (b) if so, whether we can incorporate them in our training procedure. Specifically, we find that with the strong branching heuristic, a child node's best choice was often the parent's second-best choice. We call this the "lookback" phenomenon. Surprisingly, the typical branching GNN of Gasse et al. (2019) often misses this simple "answer". To imitate the target behavior more closely by incorporating the lookback phenomenon in GNNs, we propose two methods: (a) target smoothing for the standard cross-entropy loss function, and (b) adding a Parent-as-Target (PAT) Lookback regularizer term. Finally, we propose a model selection framework to incorporate harder-to-formulate objectives such as solving time in the final models. Through extensive experimentation on standard benchmark instances, we show that our proposal results in up to 22% decrease in the size of the B&B tree and up to 15% improvement in the solving times.

Tianyu Zhang, Andrew Williams, Soham Phade et al.

Comprehensive global cooperation is essential to limit global temperature increases while continuing economic development, e.g., reducing severe inequality or achieving long-term economic growth. Achieving long-term cooperation on climate change mitigation with n strategic agents poses a complex game-theoretic problem. For example, agents may negotiate and reach climate agreements, but there is no central authority to enforce adherence to those agreements. Hence, it is critical to design negotiation and agreement frameworks that foster cooperation, allow all agents to meet their individual policy objectives, and incentivize long-term adherence. This is an interdisciplinary challenge that calls for collaboration between researchers in machine learning, economics, climate science, law, policy, ethics, and other fields. In particular, we argue that machine learning is a critical tool to address the complexity of this domain. To facilitate this research, here we introduce RICE-N, a multi-region integrated assessment model that simulates the global climate and economy, and which can be used to design and evaluate the strategic outcomes for different negotiation and agreement frameworks. We also describe how to use multi-agent reinforcement learning to train rational agents using RICE-N. This framework underpinsAI for Global Climate Cooperation, a working group collaboration and competition on climate negotiation and agreement design. Here, we invite the scientific community to design and evaluate their solutions using RICE-N, machine learning, economic intuition, and other domain knowledge. More information can be found on www.ai4climatecoop.org.

Shashank Saxena, Jan-Hendrik Bastek, Miguel Spinola et al.

Overcoming the time scale limitations of atomistics can be achieved by switching from the state-space representation of Molecular Dynamics (MD) to a statistical-mechanics-based representation in phase space, where approximations such as maximum-entropy or Gaussian phase packets (GPP) evolve the atomistic ensemble in a time-coarsened fashion. In practice, this requires the computation of expensive high-dimensional integrals over all of phase space of an atomistic ensemble. This, in turn, is commonly accomplished efficiently by low-order numerical quadrature. We show that numerical quadrature in this context, unfortunately, comes with a set of inherent problems, which corrupt the accuracy of simulations -- especially when dealing with crystal lattices with imperfections. As a remedy, we demonstrate that Graph Neural Networks, trained on Monte-Carlo data, can serve as a replacement for commonly used numerical quadrature rules, overcoming their deficiencies and significantly improving the accuracy. This is showcased by three benchmarks: the thermal expansion of copper, the martensitic phase transition of iron, and the energy of grain boundaries. We illustrate the benefits of the proposed technique over classically used third- and fifth-order Gaussian quadrature, we highlight the impact on time-coarsened atomistic predictions, and we discuss the computational efficiency. The latter is of general importance when performing frequent evaluation of phase space or other high-dimensional integrals, which is why the proposed framework promises applications beyond the scope of atomistics.

Prateek Gupta, Qiankun Zhong, Hiromu Yakura et al.

A growing body of multi-agent studies with Large Language Models (LLMs) explores how norms and cooperation emerge in mixed-motive scenarios, where pursuing individual gain can undermine the collective good. While prior work has explored these dynamics in both richly contextualized simulations and simplified game-theoretic environments, most LLM systems featuring common-pool resource (CPR) games provide agents with explicit reward functions directly tied to their actions. In contrast, human cooperation often emerges without full visibility into payoffs and population, relying instead on heuristics, communication, and punishment. We introduce a CPR simulation framework that removes explicit reward signals and embeds cultural-evolutionary mechanisms: social learning (adopting strategies and beliefs from successful peers) and norm-based punishment, grounded in Ostrom's principles of resource governance. Agents also individually learn from the consequences of harvesting, monitoring, and punishing via environmental feedback, enabling norms to emerge endogenously. We establish the validity of our simulation by reproducing key findings from existing studies on human behavior. Building on this, we examine norm evolution across a $2\times2$ grid of environmental and social initialisations (resource-rich vs. resource-scarce; altruistic vs. selfish) and benchmark how agentic societies comprised of different LLMs perform under these conditions. Our results reveal systematic model differences in sustaining cooperation and norm formation, positioning the framework as a rigorous testbed for studying emergent norms in mixed-motive LLM societies. Such analysis can inform the design of AI systems deployed in social and organizational contexts, where alignment with cooperative norms is critical for stability, fairness, and effective governance of AI-mediated environments.

Prateek Gupta, Adil Rasheed, Sverre Steen

The hydrodynamic performance of a sea-going ship varies over its lifespan due to factors like marine fouling and the condition of the anti-fouling paint system. In order to accurately estimate the power demand and fuel consumption for a planned voyage, it is important to assess the hydrodynamic performance of the ship. The current work uses machine-learning (ML) methods to estimate the hydrodynamic performance of a ship using the onboard recorded in-service data. Three ML methods, NL-PCR, NL-PLSR and probabilistic ANN, are calibrated using the data from two sister ships. The calibrated models are used to extract the varying trend in ship's hydrodynamic performance over time and predict the change in performance through several propeller and hull cleaning events. The predicted change in performance is compared with the corresponding values estimated using the fouling friction coefficient ($ΔC_F$). The ML methods are found to be performing well while modelling the hydrodynamic state variables of the ships with probabilistic ANN model performing the best, but the results from NL-PCR and NL-PLSR are not far behind, indicating that it may be possible to use simple methods to solve such problems with the help of domain knowledge.