360 citations
- Universidad de SevillaES6 papers
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4 papers · 1 filter
SynRXN: An Open Benchmark and Curated Dataset for Computational Reaction Modeling
Tieu-Long Phan, Nhu-Ngoc Nguyen Song, Peter F. Stadler
We present SynRXN, a unified benchmarking framework and open-data resource for computer-aided synthesis planning (CASP). SynRXN decomposes end-to-end synthesis planning into five t…
Beware of "Explanations" of AI
David Martens, Galit Shmueli, Theodoros Evgeniou +14
Understanding the decisions made and actions taken by increasingly complex AI system remains a key challenge. This has led to an expanding field of research in explainable artifici…
Supervised Feature Compression based on Counterfactual Analysis
Veronica Piccialli, Dolores Romero Morales, Cecilia Salvatore
Counterfactual Explanations are becoming a de-facto standard in post-hoc interpretable machine learning. For a given classifier and an instance classified in an undesired class, it…
Link Prediction via Generalized Coupled Tensor Factorisation
Beyza Ermiş, Evrim Acar, A. Taylan Cemgil
This study deals with the missing link prediction problem: the problem of predicting the existence of missing connections between entities of interest. We address link prediction u…