activity
20162026
most citedPharmacoprint -- a combination of pharmacophore fingerprint and artificial intelligence as a tool for computer-aided drug design

32 citations · 57 across the 23 of their papers we have counts for

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Showing 2021Show all

7 papers · 1 filter

cs.LG2021

Semi-Supervised Clustering via Information-Theoretic Markov Chain Aggregation

Sophie Steger, Bernhard C. Geiger, Marek Smieja

We connect the problem of semi-supervised clustering to constrained Markov aggregation, i.e., the task of partitioning the state space of a Markov chain. We achieve this connection…

cs.LG2021★ 2 cited

MisConv: Convolutional Neural Networks for Missing Data

Marcin Przewięźlikowski, Marek Śmieja, Łukasz Struski +1

Processing of missing data by modern neural networks, such as CNNs, remains a fundamental, yet unsolved challenge, which naturally arises in many practical applications, like image…

q-bio.QM2021★ 32 cited

Pharmacoprint -- a combination of pharmacophore fingerprint and artificial intelligence as a tool for computer-aided drug design

Dawid Warszycki, Łukasz Struski, Marek Śmieja +2

Structural fingerprints and pharmacophore modeling are methodologies that have been used for at least two decades in various fields of cheminformatics: from similarity searching to…

cs.LG2021

PluGeN: Multi-Label Conditional Generation From Pre-Trained Models

Maciej Wołczyk, Magdalena Proszewska, Łukasz Maziarka +4

Modern generative models achieve excellent quality in a variety of tasks including image or text generation and chemical molecule modeling. However, existing methods often lack the…

cs.LG2021

Flow-based SVDD for anomaly detection

Marcin Sendera, Marek Śmieja, Łukasz Maziarka +3

We propose FlowSVDD -- a flow-based one-class classifier for anomaly/outliers detection that realizes a well-known SVDD principle using deep learning tools. Contrary to other appro…

cs.LG2021

SONG: Self-Organizing Neural Graphs

Łukasz Struski, Tomasz Danel, Marek Śmieja +2

Recent years have seen a surge in research on deep interpretable neural networks with decision trees as one of the most commonly incorporated tools. There are at least three advant…