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Generative molecular design has moved from proof-of-concept to real-world applicability, as marked by the surge in very recent papers reporting experimental validation. Key challenges in explainability and sample efficiency present…

Biomolecules · Quantitative Biology 2024-03-05 Jeff Guo , Philippe Schwaller

Mathematical optimization, although often leading to NP-hard models, is now capable of solving even large-scale instances within reasonable time. However, the primary focus is often placed solely on optimality. This implies that while…

Optimization and Control · Mathematics 2025-12-23 Kevin-Martin Aigner , Marc Goerigk , Michael Hartisch , Frauke Liers , Arthur Miehlich , Florian Rösel

Interpretability methods that utilise local surrogate models (e.g. LIME) are very good at describing the behaviour of the predictive model at a point of interest, but they are not guaranteed to extrapolate to the local region surrounding…

Machine Learning · Computer Science 2024-02-21 Marton Havasi , Sonali Parbhoo , Finale Doshi-Velez

Competing risks are crucial considerations in survival modelling, particularly in healthcare domains where patients may experience multiple distinct event types. We propose CRISP-NAM (Competing Risks Interpretable Survival Prediction with…

Machine Learning · Computer Science 2025-09-26 Dhanesh Ramachandram , Ananya Raval

Reasoning with defeasible and conflicting knowledge in an argumentative form is a key research field in computational argumentation. Reasoning under various forms of uncertainty is both a key feature and a challenging barrier for automated…

Artificial Intelligence · Computer Science 2024-07-09 Andrei Popescu , Johannes P. Wallner

Machine Learning explainability techniques have been proposed as a means of `explaining' or interrogating a model in order to understand why a particular decision or prediction has been made. Such an ability is especially important at a…

Machine Learning · Statistics 2022-02-28 Matthew J. Vowels

Predictive coding has emerged as an influential normative model of neural computation, with numerous extensions and applications. As such, much effort has been put into mapping PC faithfully onto the cortex, but there are issues that remain…

Neurons and Cognition · Quantitative Biology 2023-03-07 Siavash Golkar , Tiberiu Tesileanu , Yanis Bahroun , Anirvan M. Sengupta , Dmitri B. Chklovskii

We present a reformulation of the regression and classification, which aims to validate the result of a machine learning algorithm. Our reformulation simplifies the original problem and validates the result of the machine learning algorithm…

Machine Learning · Computer Science 2021-01-19 Wolfgang Fuhl , Yao Rong , Thomas Motz , Michael Scheidt , Andreas Hartel , Andreas Koch , Enkelejda Kasneci

We consider probabilistic topic models and more recent word embedding techniques from a perspective of learning hidden semantic representations. Inspired by a striking similarity of the two approaches, we merge them and learn probabilistic…

Computation and Language · Computer Science 2017-11-15 Anna Potapenko , Artem Popov , Konstantin Vorontsov

Recent advancements in machine learning have emphasized the need for transparency in model predictions, particularly as interpretability diminishes when using increasingly complex architectures. In this paper, we propose leveraging…

Machine Learning · Computer Science 2025-07-18 Chenrui Zhu , Louenas Bounia , Vu Linh Nguyen , Sébastien Destercke , Arthur Hoarau

Explainability methods for NLP systems encounter a version of the fundamental problem of causal inference: for a given ground-truth input text, we never truly observe the counterfactual texts necessary for isolating the causal effects of…

Computation and Language · Computer Science 2022-09-29 Zhengxuan Wu , Karel D'Oosterlinck , Atticus Geiger , Amir Zur , Christopher Potts

Neural Language Models of Code, or Neural Code Models (NCMs), are rapidly progressing from research prototypes to commercial developer tools. As such, understanding the capabilities and limitations of such models is becoming critical.…

Software Engineering · Computer Science 2024-03-29 David N. Palacio , Alejandro Velasco , Nathan Cooper , Alvaro Rodriguez , Kevin Moran , Denys Poshyvanyk

Neural networks are among the most accurate supervised learning methods in use today. However, their opacity makes them difficult to trust in critical applications, especially when conditions in training may differ from those in practice.…

Machine Learning · Computer Science 2018-10-03 Andrew Slavin Ross

To create usable and deployable Artificial Intelligence (AI) systems, there requires a level of assurance in performance under many different conditions. Many times, deployed machine learning systems will require more classic logic and…

Artificial Intelligence · Computer Science 2025-02-14 Luke E. Richards , Jessie Yaros , Jasen Babcock , Coung Ly , Robin Cosbey , Timothy Doster , Cynthia Matuszek

Feature based explanations, that provide importance of each feature towards the model prediction, is arguably one of the most intuitive ways to explain a model. In this paper, we establish a novel set of evaluation criteria for such feature…

Machine Learning · Computer Science 2021-04-12 Cheng-Yu Hsieh , Chih-Kuan Yeh , Xuanqing Liu , Pradeep Ravikumar , Seungyeon Kim , Sanjiv Kumar , Cho-Jui Hsieh

Interpreting the inner function of neural networks is crucial for the trustworthy development and deployment of these black-box models. Prior interpretability methods focus on correlation-based measures to attribute model decisions to…

Machine Learning · Computer Science 2023-06-21 Ola Ahmad , Nicolas Bereux , Loïc Baret , Vahid Hashemi , Freddy Lecue

Probabilistic sentential decision diagrams are logic circuits where the inputs of disjunctive gates are annotated by probability values. They allow for a compact representation of joint probability mass functions defined over sets of…

Artificial Intelligence · Computer Science 2020-08-20 Lilith Mattei , Alessandro Antonucci , Denis Deratani Mauá , Alessandro Facchini , Julissa Villanueva Llerena

The black-box nature of neural models has motivated a line of research that aims to generate natural language rationales to explain why a model made certain predictions. Such rationale generation models, to date, have been trained on…

Computation and Language · Computer Science 2020-12-16 Faeze Brahman , Vered Shwartz , Rachel Rudinger , Yejin Choi

Quantifying uncertainty in automatically generated text is important for letting humans check potential hallucinations and making systems more reliable. Conformal prediction is an attractive framework to provide predictions imbued with…

Computation and Language · Computer Science 2024-02-02 Dennis Ulmer , Chrysoula Zerva , André F. T. Martins

Conformal predictors are machine learning algorithms that output prediction sets that have a guarantee of marginal validity for finite samples with minimal distributional assumptions. This is a property that makes conformal predictors…

Machine Learning · Computer Science 2021-03-03 Anthony Bellotti
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