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Test-Time Training Scaling for Chemical Exploration in Drug Design

arXiv.org Artificial Intelligence

Chemical language models for molecular design have the potential to find solutions to multi-parameter optimization problems in drug discovery via reinforcement learning (RL). A key requirement to achieve this is the capacity to "search" chemical space to identify all molecules of interest. Here, we propose a challenging new benchmark to discover dissimilar molecules that possess similar bioactivity, a common scenario in drug discovery, but a hard problem to optimize. We show that a population of RL agents can solve the benchmark, while a single agent cannot. We also find that cooperative strategies are not significantly better than independent agents. Moreover, the performance on the benchmark scales log-linearly with the number of independent agents, showing a test-time training scaling law for chemical language models.


Objective Metrics for Human-Subjects Evaluation in Explainable Reinforcement Learning

arXiv.org Artificial Intelligence

Explanation is a fundamentally human process. Understanding the goal and audience of the explanation is vital, yet existing work on explainable reinforcement learning (XRL) routinely does not consult humans in their evaluations. Even when they do, they routinely resort to subjective metrics, such as confidence or understanding, that can only inform researchers of users' opinions, not their practical effectiveness for a given problem. This paper calls on researchers to use objective human metrics for explanation evaluations based on observable and actionable behaviour to build more reproducible, comparable, and epistemically grounded research. To this end, we curate, describe, and compare several objective evaluation methodologies for applying explanations to debugging agent behaviour and supporting human-agent teaming, illustrating our proposed methods using a novel grid-based environment. We discuss how subjective and objective metrics complement each other to provide holistic validation and how future work needs to utilise standardised benchmarks for testing to enable greater comparisons between research.


O-MAPL: Offline Multi-agent Preference Learning

arXiv.org Artificial Intelligence

Inferring reward functions from demonstrations is a key challenge in reinforcement learning (RL), particularly in multi-agent RL (MARL), where large joint state-action spaces and complex inter-agent interactions complicate the task. While prior single-agent studies have explored recovering reward functions and policies from human preferences, similar work in MARL is limited. Existing methods often involve separate stages of supervised reward learning and MARL algorithms, leading to unstable training. In this work, we introduce a novel end-to-end preference-based learning framework for cooperative MARL, leveraging the underlying connection between reward functions and soft Q-functions. Our approach uses a carefully-designed multi-agent value decomposition strategy to improve training efficiency. Extensive experiments on SMAC and MAMuJoCo benchmarks show that our algorithm outperforms existing methods across various tasks.


Swarm-Gen: Fast Generation of Diverse Feasible Swarm Behaviors

arXiv.org Artificial Intelligence

Coordination behavior in robot swarms is inherently multi-modal in nature. That is, there are numerous ways in which a swarm of robots can avoid inter-agent collisions and reach their respective goals. However, the problem of generating diverse and feasible swarm behaviors in a scalable manner remains largely unaddressed. In this paper, we fill this gap by combining generative models with a safety-filter (SF). Specifically, we sample diverse trajectories from a learned generative model which is subsequently projected onto the feasible set using the SF. We experiment with two choices for generative models, namely: Conditional Variational Autoencoder (CVAE) and Vector-Quantized Variational Autoencoder (VQ-VAE). We highlight the trade-offs these two models provide in terms of computation time and trajectory diversity. We develop a custom solver for our SF and equip it with a neural network that predicts context-specific initialization. Thecinitialization network is trained in a self-supervised manner, taking advantage of the differentiability of the SF solver. We provide two sets of empirical results. First, we demonstrate that we can generate a large set of multi-modal, feasible trajectories, simulating diverse swarm behaviors, within a few tens of milliseconds. Second, we show that our initialization network provides faster convergence of our SF solver vis-a-vis other alternative heuristics.


Multi-agent Multi-armed Bandit with Fully Heavy-tailed Dynamics

arXiv.org Machine Learning

We study decentralized multi-agent multi-armed bandits in fully heavy-tailed settings, where clients communicate over sparse random graphs with heavy-tailed degree distributions and observe heavy-tailed (homogeneous or heterogeneous) reward distributions with potentially infinite variance. The objective is to maximize system performance by pulling the globally optimal arm with the highest global reward mean across all clients. We are the first to address such fully heavy-tailed scenarios, which capture the dynamics and challenges in communication and inference among multiple clients in real-world systems. In homogeneous settings, our algorithmic framework exploits hub-like structures unique to heavy-tailed graphs, allowing clients to aggregate rewards and reduce noises via hub estimators when constructing UCB indices; under $M$ clients and degree distributions with power-law index $\alpha > 1$, our algorithm attains a regret bound (almost) of order $O(M^{1 -\frac{1}{\alpha}} \log{T})$. Under heterogeneous rewards, clients synchronize by communicating with neighbors, aggregating exchanged estimators in UCB indices; With our newly established information delay bounds on sparse random graphs, we prove a regret bound of $O(M \log{T})$. Our results improve upon existing work, which only address time-invariant connected graphs, or light-tailed dynamics in dense graphs and rewards.


Social Robots as Social Proxies for Fostering Connection and Empathy Towards Humanity

arXiv.org Artificial Intelligence

Despite living in an increasingly connected world, social isolation is a prevalent issue today. While social robots have been explored as tools to enhance social connection through companionship, their potential as asynchronous social platforms for fostering connection towards humanity has received less attention. In this work, we introduce the design of a social support companion that facilitates the exchange of emotionally relevant stories and scaffolds reflection to enhance feelings of connection via five design dimensions. We investigate how social robots can serve as "social proxies" facilitating human stories, passing stories from other human narrators to the user. To this end, we conduct a real-world deployment of 40 robot stations in users' homes over the course of two weeks. Through thematic analysis of user interviews, we find that social proxy robots can foster connection towards other people's experiences via mechanisms such as identifying connections across stories or offering diverse perspectives. We present design guidelines from our study insights on the use of social robot systems that serve as social platforms to enhance human empathy and connection.


Understanding Oversmoothing in GNNs as Consensus in Opinion Dynamics

arXiv.org Artificial Intelligence

In contrast to classes of neural networks where the learned representations become increasingly expressive with network depth, the learned representations in graph neural networks (GNNs), tend to become increasingly similar. This phenomena, known as oversmoothing, is characterized by learned representations that cannot be reliably differentiated leading to reduced predictive performance. In this paper, we propose an analogy between oversmoothing in GNNs and consensus or agreement in opinion dynamics. Through this analogy, we show that the message passing structure of recent continuous-depth GNNs is equivalent to a special case of opinion dynamics (i.e., linear consensus models) which has been theoretically proven to converge to consensus (i.e., oversmoothing) for all inputs. Using the understanding developed through this analogy, we design a new continuous-depth GNN model based on nonlinear opinion dynamics and prove that our model, which we call behavior-inspired message passing neural network (BIMP) circumvents oversmoothing for general inputs. Through extensive experiments, we show that BIMP is robust to oversmoothing and adversarial attack, and consistently outperforms competitive baselines on numerous benchmarks.


Implications of zero-growth economics analysed with an agent-based model

arXiv.org Artificial Intelligence

The ever-approaching limits of the Earth's biosphere and the potentially catastrophic consequences caused by climate change have begun to call into question the endless growth of the economy. There is increasing interest in the prospects of zero economic growth from the degrowth and post-growth literature. In particular, the question arises as to whether a zero-growth trajectory in a capitalist system with interest-bearing debt can be economically stable. There have been several answers to this question using macroeconomic models; some find a zero-growth trajectory is stable, while other models show an economic breakdown. However, the capitalist system in a period of growth is not guaranteed to be stable. Hence, a more appropriate methodology is to compare the relative stability between a growth and zero-growth scenario on the same model. Such a question has not yet been answered at any disaggregated level. It's important to investigate the consequences of zero-growth on market share instability and concentration, bankruptcy rates, income distribution, and credit network risk. To answer such questions, we develop a macroeconomic agent-based model incorporating Minskyan financial dynamics. The growth and zero-growth scenarios are accomplished by changing an average productivity growth parameter for the firms in the model. The model results showed that real GDP growth rates were more stable in the zero-growth scenario, there were fewer economic crises, lower unemployment rates, a higher wage share of output for workers, and capital firm and bank market shares were relatively more stable. Some of the consequences of zero-growth were a higher rate of inflation than in the growth scenario, increased market concentration for both firms and banks, and a higher level of financial risk in the credit network.


Language Games as the Pathway to Artificial Superhuman Intelligence

arXiv.org Artificial Intelligence

The evolution of large language models (LLMs) toward artificial superhuman intelligence (ASI) hinges on data reproduction, a cyclical process in which models generate, curate and retrain on novel data to refine capabilities. Current methods, however, risk getting stuck in a data reproduction trap: optimizing outputs within fixed human-generated distributions in a closed loop leads to stagnation, as models merely recombine existing knowledge rather than explore new frontiers. In this paper, we propose language games as a pathway to expanded data reproduction, breaking this cycle through three mechanisms: (1) \textit{role fluidity}, which enhances data diversity and coverage by enabling multi-agent systems to dynamically shift roles across tasks; (2) \textit{reward variety}, embedding multiple feedback criteria that can drive complex intelligent behaviors; and (3) \textit{rule plasticity}, iteratively evolving interaction constraints to foster learnability, thereby injecting continual novelty. By scaling language games into global sociotechnical ecosystems, human-AI co-evolution generates unbounded data streams that drive open-ended exploration. This framework redefines data reproduction not as a closed loop but as an engine for superhuman intelligence.


JustAct+: Justified and Accountable Actions in Policy-Regulated, Multi-Domain Data Processing

arXiv.org Artificial Intelligence

Inter-organisational data exchange is regulated by norms originating from sources ranging from (inter)national laws, to processing agreements, and individual consent. Verifying norm compliance is complex because laws (e.g., GDPR) distribute responsibility and require accountability. Moreover, in some application domains (e.g., healthcare), privacy requirements extend the norms (e.g., patient consent). In contrast, existing solutions such as smart contracts, access- and usage-control assume policies to be public, or otherwise, statically partition policy information at the cost of accountability and flexibility. Instead, our framework prescribes how decentralised agents justify their actions with policy fragments that the agents autonomously create, gossip, and assemble. Crucially, the permission of actions is always reproducible by any observer, even with a partial view of all the dynamic policies. Actors can be sure that future auditors will confirm their permissions. Systems centralise control by (re)configuring externally synchronised agreements, the bases of all justifications. As a result, control is centralised only to the extent desired by the agents. In this paper, we define the JustAct framework, detail its implementation in a particular data-processing system, and design a suitable policy language based on logic programming. A case study reproduces Brane - an existing policy-regulated, inter-domain, medical data processing system - and serves to demonstrate and assess the qualities of the framework.