These processes find wide application in the natural sciences and machine learning, but their inference is known to be far from trivial.

Recent works proposed amortizing the cost by learning generalized wave functions across different structures and compounds instead of solving each problem independently.

The accuracy of machine learning interatomic potentials suffers from reference data that contains numerical noise. Often originating from unconverged or inconsistent electronic-structure calculations, this noise is challenging to identify. Existing mitigation strategies such as manual filtering or iterative refinement of outliers, require either substantial expert effort or multiple expensive retraining cycles, making them difficult to scale to large datasets. Here, we introduce an on-the-fly outlier detection scheme that automatically down-weights noisy samples, without requiring additional reference calculations. By tracking the loss distribution via an exponential moving average, this unsupervised method identifies outliers throughout a single training run. We show that this approach prevents overfitting and matches the performance of iterative refinement baselines with significantly reduced overhead. The method's effectiveness is demonstrated by recovering accurate physical observables for liquid water from unconverged reference data, including diffusion coefficients. Furthermore, we validate its scalability by training a foundation model for organic chemistry on the SPICE dataset, where it reduces energy errors by a factor of three. This framework provides a simple, automated solution for training robust models on imperfect datasets across dataset sizes.

Despite the renewed interest in zero-shot visual classification due to the rise of Multimodal Large Language Models (MLLMs), the problem of evaluating free-form responses of auto-regressive models remains a persistent challenge. Most existing works focus on language-only tasks or don't consider Multiple Choice Questions (MCQs) beyond 5-way options, both of which are critical capabilities to solve tasks in Fine-Grained Visual Classification (FGVC) where choice counts are in the hundreds to thousands and the choices are highly related. Furthermore, in this highly multi-way MCQ setting it is not clear how to extend LLM choice extraction to retrieval-based problems, where computing probabilities over the choice set is computationally costly. In this work we investigate nlg2choice, a simple two-stage method which first asks the MLLM an open-ended question for the task with minimal constraints, then uses text-only constrained decoding to predict the most likely choice. In retrieval settings, we compute the probability of the constrained response taking that choice with an early stopping method to significantly improve throughput. Our results show improvement over a suite of seven fine-grained visual datasets when evaluating in terms of classification and retrieval, and show that this performance holds over the various ways that users of LLMs can implement tasks in natural language.

Deep neural networks such as convolutional neural networks (CNNs) and transformers have achieved many successes in image classification in recent years. It has been consistently demonstrated that best practice for image classification is when large deep models can be trained on abundant labelled data. However there are many real world scenarios where the requirement for large amounts of training data to get the best performance cannot be met. In these scenarios transfer learning can help improve performance. To date there have been no surveys that comprehensively review deep transfer learning as it relates to image classification overall. However, several recent general surveys of deep transfer learning and ones that relate to particular specialised target image classification tasks have been published. We believe it is important for the future progress in the field that all current knowledge is collated and the overarching patterns analysed and discussed. In this survey we formally define deep transfer learning and the problem it attempts to solve in relation to image classification. We survey the current state of the field and identify where recent progress has been made. We show where the gaps in current knowledge are and make suggestions for how to progress the field to fill in these knowledge gaps. We present a new taxonomy of the applications of transfer learning for image classification. This taxonomy makes it easier to see overarching patterns of where transfer learning has been effective and, where it has failed to fulfill its potential. This also allows us to suggest where the problems lie and how it could be used more effectively. We show that under this new taxonomy, many of the applications where transfer learning has been shown to be ineffective or even hinder performance are to be expected when taking into account the source and target datasets and the techniques used.

As Large Language Models (LLMs) become increasingly integrated into everyday life and information ecosystems, concerns about their implicit biases continue to persist. While prior work has primarily examined socio-demographic and left--right political dimensions, little attention has been paid to how LLMs align with broader geopolitical value systems, particularly the democracy--authoritarianism spectrum. In this paper, we propose a novel methodology to assess such alignment, combining (1) the F-scale, a psychometric tool for measuring authoritarian tendencies, (2) FavScore, a newly introduced metric for evaluating model favorability toward world leaders, and (3) role-model probing to assess which figures are cited as general role-models by LLMs. We find that LLMs generally favor democratic values and leaders, but exhibit increased favorability toward authoritarian figures when prompted in Mandarin. Further, models are found to often cite authoritarian figures as role models, even outside explicit political contexts. These results shed light on ways LLMs may reflect and potentially reinforce global political ideologies, highlighting the importance of evaluating bias beyond conventional socio-political axes. Our code is available at: https://github.com/irenestrauss/Democratic-Authoritarian-Bias-LLMs.

The rapid progress of Large Language Models (LLMs) has transformed natural language processing and broadened its impact across research and society. Yet, systematic evaluation of these models, especially for languages beyond English, remains limited. "Challenging the Abilities of LAnguage Models in ITAlian" (CALAMITA) is a large-scale collaborative benchmarking initiative for Italian, coordinated under the Italian Association for Computational Linguistics. Unlike existing efforts that focus on leaderboards, CALAMITA foregrounds methodology: it federates more than 80 contributors from academia, industry, and the public sector to design, document, and evaluate a diverse collection of tasks, covering linguistic competence, commonsense reasoning, factual consistency, fairness, summarization, translation, and code generation. Through this process, we not only assembled a benchmark of over 20 tasks and almost 100 subtasks, but also established a centralized evaluation pipeline that supports heterogeneous datasets and metrics. We report results for four open-weight LLMs, highlighting systematic strengths and weaknesses across abilities, as well as challenges in task-specific evaluation. Beyond quantitative results, CALAMITA exposes methodological lessons: the necessity of fine-grained, task-representative metrics, the importance of harmonized pipelines, and the benefits and limitations of broad community engagement. CALAMITA is conceived as a rolling benchmark, enabling continuous integration of new tasks and models. This makes it both a resource -- the most comprehensive and diverse benchmark for Italian to date -- and a framework for sustainable, community-driven evaluation. We argue that this combination offers a blueprint for other languages and communities seeking inclusive and rigorous LLM evaluation practices.