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J.B. van der Meulen

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A Framework for Experimentally Relevant Materials Discovery in Well-Understood Chemical Spaces

Current inverse materials discovery methods face a trade-off between broad exploration of chemical space and control over chemical validity, synthesisability, and target properties. Here, we present the COMPosition Aware Search Strategy (COMPASS), a constrained multi-objective, multi-fidelity search framework for crystalline composition spaces. COMPASS introduces a discrete mixed-site encoding for material families with fixed site stoichiometries and up to two species mixed on each crystallographic site. This encoding preserves chemical identity, allowing empirical chemical rules and property constraints to be evaluated directly during optimisation. COMPASS combines fast composition-only screening with a constrained genetic algorithm, structure-based verification using machine-learning interatomic potentials, and active learning to improve the low-fidelity model. Applied to mixed-site ABX3 perovskites, COMPASS identifies 15,922 computationally promising candidates satisfying chemical, novelty, stability, and band-gap criteria. In the same constrained discovery task, COMPASS achieves an approximately two-orders-of-magnitude higher yield of desired candidates than the tested open-source MatterGen baselines [Zeni et al., Nature, 2025, 639, 624--632]. These results position COMPASS as a framework for chemically well-understood discovery problems where chemical constraints can guide search through large composition spaces. ...
Federated learning (FL) is a privacy preserving machine learning approach which allows a machine learning model to be trained in a distributed fashion without ever sharing user data. Due to the large amount of valuable text and voice data stored on end-user devices, this approach works particularly well for natural language processing (NLP) tasks. Due to many applications making use of the algorithm and increasing interest in academics, ensuring security is essential. Current backdoor attacks in NLP tasks are still unable to evade some defence mechanisms. Therefore, we propose a novel attack, the single-character strike to address this research gap. Consequently, the following research question is posed: What are the properties of the single-character strike in a language classification task? By experimental analysis the following properties are discovered: the single-character strike is undetectable against five state-of-the-art defences, has low impact on the global model accuracy, trains slower than similar attacks, relies on characters on the edge of the distribution to function, is robust within the global model, and performs best when close to convergence and with more adversarial clients. Emphasizing its imperceptibility and persistence, the attack maintains a 70\% backdoor accuracy after a thousand iterations without training and remains undetectable against: (Multi-)Krum, RFA, Norm Clipping and Weak Differential Privacy. By providing insight into the effective single-character strike, this paper adds to the growing body of work that questions whether federated learning can be secure against backdoor attacks. ...