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Researcher profile

Paul Duckworth

Paul Duckworth contributes to research discovery and scholarly infrastructure.

ResearcherAffiliation not importedOpen to collaborate
Machine LearningArtificial IntelligenceCryptography and Securityeess.SYphysics.chem-phSystems and Control

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Published work

4 published item(s)

preprint2026arXiv

Force-Aware Neural Tangent Kernels for Scalable and Robust Active Learning of MLIPs

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.

0 citations0 reviewsNo code linkedOpen access
preprint2026arXiv

Pretrained Model Representations as Acquisition Signals for Active Learning of MLIPs

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.

0 citations0 reviewsNo code linkedOpen access
preprint2022arXiv

Invariant Risk Minimisation for Cross-Organism Inference: Substituting Mouse Data for Human Data in Human Risk Factor Discovery

Human medical data can be challenging to obtain due to data privacy concerns, difficulties conducting certain types of experiments, or prohibitive associated costs. In many settings, data from animal models or in-vitro cell lines are available to help augment our understanding of human data. However, this data is known for having low etiological validity in comparison to human data. In this work, we augment small human medical datasets with in-vitro data and animal models. We use Invariant Risk Minimisation (IRM) to elucidate invariant features by considering cross-organism data as belonging to different data-generating environments. Our models identify genes of relevance to human cancer development. We observe a degree of consistency between varying the amounts of human and mouse data used, however, further work is required to obtain conclusive insights. As a secondary contribution, we enhance existing open source datasets and provide two uniformly processed, cross-organism, homologue gene-matched datasets to the community.

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preprint2022arXiv

Planning for Risk-Aversion and Expected Value in MDPs

Planning in Markov decision processes (MDPs) typically optimises the expected cost. However, optimising the expectation does not consider the risk that for any given run of the MDP, the total cost received may be unacceptably high. An alternative approach is to find a policy which optimises a risk-averse objective such as conditional value at risk (CVaR). However, optimising the CVaR alone may result in poor performance in expectation. In this work, we begin by showing that there can be multiple policies which obtain the optimal CVaR. This motivates us to propose a lexicographic approach which minimises the expected cost subject to the constraint that the CVaR of the total cost is optimal. We present an algorithm for this problem and evaluate our approach on four domains. Our results demonstrate that our lexicographic approach improves the expected cost compared to the state of the art algorithm, while achieving the optimal CVaR.

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