Paul Duckworth

Andries Smit, Paul Duckworth, Nathan Grinsztajn et al.

Recent advancements in large language models (LLMs) underscore their potential for responding to inquiries in various domains. However, ensuring that generative agents provide accurate and reliable answers remains an ongoing challenge. In this context, multi-agent debate (MAD) has emerged as a promising strategy for enhancing the truthfulness of LLMs. We benchmark a range of debating and prompting strategies to explore the trade-offs between cost, time, and accuracy. Importantly, we find that multi-agent debating systems, in their current form, do not reliably outperform other proposed prompting strategies, such as self-consistency and ensembling using multiple reasoning paths. However, when performing hyperparameter tuning, several MAD systems, such as Multi-Persona, perform better. This suggests that MAD protocols might not be inherently worse than other approaches, but that they are more sensitive to different hyperparameter settings and difficult to optimize. We build on these results to offer insights into improving debating strategies, such as adjusting agent agreement levels, which can significantly enhance performance and even surpass all other non-debate protocols we evaluated. We provide an open-source repository to the community with several state-of-the-art protocols together with evaluation scripts to benchmark across popular research datasets.

Eszter Varga-Umbrich, Shikha Surana, Paul Duckworth et al.

Training machine learning interatomic potentials (MLIPs) for reactive chemistry is often bottlenecked by the high cost of quantum chemical labels and the scarcity of transition state configurations in candidate pools. Active learning (AL) can mitigate these costs, but its effectiveness hinges on the acquisition rule. We investigate whether the latent space of a pretrained MLIP already contains the information necessary for effective acquisition, eliminating the need for auxiliary uncertainty heads, Bayesian training and fine-tuning, or committee ensembles. We introduce two acquisition signals derived directly from a pretrained MACE potential: a finite-width neural tangent kernel (NTK) and an activation kernel built from hidden latent space features. On reactive-chemistry benchmarks, both kernels consistently outperform fixed-descriptor baselines, committee disagreement, and random acquisition, reducing the data required to reach performance targets by an average of 38% for energy error and 28% for force error. We further show that the pretrained model induces similarity spaces that preserve chemically meaningful structure and provide more reliable residual uncertainty estimates than randomly initialised or fixed-descriptor-based kernels. Our results suggest that pretraining aligns latent-space geometry with model error, yielding a practical and sufficient acquisition signal for reactive MLIP fine-tuning.

Eszter Varga-Umbrich, Zachary Weller-Davies, Paul Duckworth et al.

Active learning for machine-learning interatomic potentials (MLIPs) must address several challenges to be practical: scaling to large candidate pools, leveraging energy-force supervision, and maintaining robustness when candidate pools are biased relative to the target distribution. In this work, we jointly address these challenges. We first introduce a linearly scaling acquisition framework based on chunked feature-space posterior-variance shortlisting. By avoiding materialisation of the candidate and train set kernels, this approach enables screening of ~200k structures within hours and applies broadly to acquisition strategies that score candidates based on molecular similarity metrics. We then extend the Neural Tangent Kernel (NTK) to a force-aware setting via mixed parameter-coordinate derivatives, yielding a force NTK and a joint energy-force NTK that provide natural similarity metrics for vector-field prediction. We demonstrate the effectiveness of the joint energy-force NTK on the OC20 dataset, where force-aware acquisition is crucial: it achieves the lowest energy and force MAE and RMSE across all metrics and distribution splits. Across T1x, PMechDB, and RGD benchmarks, our force NTK methods remain competitive with established baselines while being significantly more efficient than committee-based approaches. Under a controlled candidate-pool shift case study on T1x, acquisition based on pretrained MLIP embeddings and NTKs remains robust, whereas committee-based methods exhibit higher variance. Overall, these results show that a single pretrained MLIP can enable scalable, force-aware, and distribution-robust active learning for foundation-model fine-tuning.

Shikha Surana, Nathan Grinsztajn, Timothy Atkinson et al.

Machine learning methods can automate the in silico design of biological sequences, aiming to reduce costs and accelerate medical research. Given the limited access to wet labs, in silico design methods commonly use an oracle model to evaluate de novo generated sequences. However, the use of different oracle models across methods makes it challenging to compare them reliably, motivating the question: are in silico sequence design benchmarks reliable? In this work, we examine 12 sequence design methods that utilise ML oracles common in the literature and find that there are significant challenges with their cross-consistency and reproducibility. Indeed, oracles differing by architecture, or even just training seed, are shown to yield conflicting relative performance with our analysis suggesting poor out-of-distribution generalisation as a key issue. To address these challenges, we propose supplementing the evaluation with a suite of biophysical measures to assess the viability of generated sequences and limit out-of-distribution sequences the oracle is required to score, thereby improving the robustness of the design procedure. Our work aims to highlight potential pitfalls in the current evaluation process and contribute to the development of robust benchmarks, ultimately driving the improvement of in silico design methods.

Matthew V Macfarlane, Edan Toledo, Donal Byrne et al.

Leveraging planning during learning and decision-making is central to the long-term development of intelligent agents. Recent works have successfully combined tree-based search methods and self-play learning mechanisms to this end. However, these methods typically face scaling challenges due to the sequential nature of their search. While practical engineering solutions can partly overcome this, they often result in a negative impact on performance. In this paper, we introduce SPO: Sequential Monte Carlo Policy Optimisation, a model-based reinforcement learning algorithm grounded within the Expectation Maximisation (EM) framework. We show that SPO provides robust policy improvement and efficient scaling properties. The sample-based search makes it directly applicable to both discrete and continuous action spaces without modifications. We demonstrate statistically significant improvements in performance relative to model-free and model-based baselines across both continuous and discrete environments. Furthermore, the parallel nature of SPO's search enables effective utilisation of hardware accelerators, yielding favourable scaling laws.

Mohamed Baioumy, Paul Duckworth, Bruno Lacerda et al.

This work presents an approach for control, state-estimation and learning model (hyper)parameters for robotic manipulators. It is based on the active inference framework, prominent in computational neuroscience as a theory of the brain, where behaviour arises from minimizing variational free-energy. The robotic manipulator shows adaptive and robust behaviour compared to state-of-the-art methods. Additionally, we show the exact relationship to classic methods such as PID control. Finally, we show that by learning a temporal parameter and model variances, our approach can deal with unmodelled dynamics, damps oscillations, and is robust against disturbances and poor initial parameters. The approach is validated on the `Franka Emika Panda' 7 DoF manipulator.

Wolfgang Frühwirt, Paul Duckworth

While artificial intelligence (AI) and other automation technologies might lead to enormous progress in healthcare, they may also have undesired consequences for people working in the field. In this interdisciplinary study, we capture empirical evidence of not only what healthcare work could be automated, but also what should be automated. We quantitatively investigate these research questions by utilizing probabilistic machine learning models trained on thousands of ratings, provided by both healthcare practitioners and automation experts. Based on our findings, we present an analytical tool (Automatability-Desirability Matrix) to support policymakers and organizational leaders in developing practical strategies on how to harness the positive power of automation technologies, while accompanying change and empowering stakeholders in a participatory fashion.

Nick Hawes, Chris Burbridge, Ferdian Jovan et al.

Thanks to the efforts of the robotics and autonomous systems community, robots are becoming ever more capable. There is also an increasing demand from end-users for autonomous service robots that can operate in real environments for extended periods. In the STRANDS project we are tackling this demand head-on by integrating state-of-the-art artificial intelligence and robotics research into mobile service robots, and deploying these systems for long-term installations in security and care environments. Over four deployments, our robots have been operational for a combined duration of 104 days autonomously performing end-user defined tasks, covering 116km in the process. In this article we describe the approach we have used to enable long-term autonomous operation in everyday environments, and how our robots are able to use their long run times to improve their own performance.