2023
Abate C., Decherchi S., Cavalli A.
Graph neural networks for conditional de novo drug design
Wiley Interdisciplinary Reviews: Computational Molecular Science
2023
Decherchi S., Cavalli A.
Optimal Transport for Free Energy Estimation
Journal of Physical Chemistry Letters, vol. 14, (no. 6), pp. 1618-1625
2022
Aguti R., Gardini E., Bertazzo M., Decherchi S., Cavalli A.
Probabilistic Pocket Druggability Prediction via One-Class Learning
Frontiers in Pharmacology, vol. 13
2022
Di Palma F., Decherchi S., Pardo-Avila F., Succi S., Levitt M., Von Heijne G., Cavalli A.
Probing Interplays between Human XBP1u Translational Arrest Peptide and 80S Ribosome
Journal of Chemical Theory and Computation, vol. 18, (no. 3), pp. 1905-1914
2022
Cambria E., Liu Q., Decherchi S., Xing F., Kwok K.
SenticNet 7: A Commonsense-based Neurosymbolic AI Framework for Explainable Sentiment Analysis
2022 Language Resources and Evaluation Conference, LREC 2022, pp. 3829-3839
Conference Paper
Conference
2021
Gardini E., Cavalli A., Decherchi S.
An Ab Initio Local Principal Path Algorithm
Proceedings of the International Joint Conference on Neural Networks, vol. 2021-July
2021
Decherchi S., Grisoni F., Tiwary P., Cavalli A.
Editorial: Molecular Dynamics and Machine Learning in Drug Discovery
Frontiers in Molecular Biosciences, vol. 8
2021
Bertazzo M., Gobbo D., Decherchi S., Cavalli A.
Machine Learning and Enhanced Sampling Simulations for Computing the Potential of Mean Force and Standard Binding Free Energy
Journal of Chemical Theory and Computation, vol. 17, (no. 8), pp. 5287-5300
2021
Riccardi L., Decherchi S., Rocchia W., Zanoni G., Cavalli A., Mancin F., De Vivo M.
Molecular Recognition by Gold Nanoparticle-Based Receptors as Defined through Surface Morphology and Pockets Fingerprint
Journal of Physical Chemistry Letters, vol. 12, (no. 23), pp. 5616-5622
2021
Pestarino L., Fiorito G., Polidoro S., Vineis P., Cavalli A., Decherchi S.
On the Stability of Feature Selection in Multiomics Data
Proceedings of the International Joint Conference on Neural Networks, vol. 2021-July
2021
Decherchi S., Pedrini E., Mordenti M., Cavalli A., Sangiorgi L.
Opportunities and Challenges for Machine Learning in Rare Diseases
Frontiers in Medicine, vol. 8
2021
Gardini E., Ferrarotti M.J., Cavalli A., Decherchi S.
Using Principal Paths to Walk Through Music and Visual Art Style Spaces Induced by Convolutional Neural Networks
Cognitive Computation, vol. 13, (no. 2), pp. 570-582
2020
Decherchi S., Cavalli A.
Fast and Memory-Efficient Import Vector Domain Description
Neural Processing Letters, vol. 52, (no. 1), pp. 511-524
2020
Ferraro M., Decherchi S., De Simone A., Recanatini M., Cavalli A., Bottegoni G.
Multi-target dopamine D3 receptor modulators: Actionable knowledge for drug design from molecular dynamics and machine learning
European Journal of Medicinal Chemistry, vol. 188
2020
Gobbo D., Ballone P., Decherchi S., Cavalli A.
Solubility Advantage of Amorphous Ketoprofen. Thermodynamic and Kinetic Aspects by Molecular Dynamics and Free Energy Approaches
Journal of Chemical Theory and Computation, vol. 16, (no. 7), pp. 4126-4140