Skip to main content

Faculty of Computer Science · AGH University of Krakow

Machine Learning and Chemoinformatics Lab (MLCIL)

Research group focused on chemoinformatics, applied artificial intelligence, and open science

Main research areas Publications Software People

Latest publications

All publications

Scikit-fingerprints: Python library for scikit-learn compatible molecular fingerprints and chemoinformatics

J. Adamczyk, A. Staniszewski

arXiv preprint2026

Molecular fingerprints are strong models for peptide function prediction

J. Adamczyk, P. Ludynia, W. Czech

Bioinformatics2026

Paper arXiv Code

Evaluating machine learning models for predicting pesticide toxicity to honey bees

J. Adamczyk, J. Poziemski, P. Siedlecki

Ecotoxicology and Environmental Safety, vol. 3122026

Application of machine learning to monster level prediction in tabletop RPG game design

J. Śliwa, J. Adamczyk

arXiv preprint2026

Towards Rational Pesticide Design with Graph Machine Learning Models for Ecotoxicology

J. Adamczyk

Proceedings of the 34th ACM International Conference on Information and Knowledge Management (CIKM)2025

Software & datasets

scikit-fingerprints

software

Scikit-learn compatible library for molecular fingerprints and chemoinformatics.

GitHub PyPI Docs Paper

MolPILE

dataset

Large-scale, diverse dataset for pretraining molecular models.

GitHub Hugging Face Paper

ApisTox

dataset

Benchmark dataset of small molecule toxicity to honey bees.

GitHub UCI Paper

Blog

The MLCIL website is live

MLCIL web page is now live! Stay tuned for research updates, blog posts, and more.