Publications
2024
Damiani C., Rodina Y., Decherchi S.
A hybrid federated kernel regularized least squares algorithm
Knowledge-Based Systems, vol. 305
2024
Abate C., Decherchi S., Cavalli A.
AMCG: a graph dual atomic-molecular conditional molecular generator
Machine Learning: Science and Technology, vol. 5, (no. 3)
2024
Ghidini A., Serra E., Decherchi S., Cavalli A.
Bidirectional path-based non-equilibrium simulations for binding free energy
Molecular Physics
2024
Balasubramanian K.K., Di Salvo M., Rocchia W., Decherchi S., Crepaldi M.
Designing RISC-V Instruction Set Extensions for Artificial Neural Networks: An LLVM Compiler-Driven Perspective
IEEE Access
2024
Bassi P.R.A.S., Decherchi S., Cavalli A.
Faster ISNet for Background Bias Mitigation on Deep Neural Networks
IEEE Access
2024
Martire S., Decherchi S., Cavalli A.
OBIWAN: An Element-Wise Scalable Feed-Forward Neural Network Potential
Journal of Chemical Theory and Computation
2024
Castagnola V., Tomati V., Boselli L., Braccia C., Decherchi S., Pompa P.P., Pedemonte N., Benfenati F., Armirotti A.
Sources of biases in the in vitro testing of nanomaterials: the role of the biomolecular corona
Nanoscale Horizons, vol. 9, (no. 5), pp. 799-816
2023
Rocutto L., Maronese M., Traversa F.L., Decherchi S., Cavalli A.
Assessing the Effectiveness of Non-Turing Computing Paradigms
IEEE Access, vol. 11, pp. 98751-98763
2023
Abate C., Decherchi S., Cavalli A.
Graph neural networks for conditional de novo drug design
Wiley Interdisciplinary Reviews: Computational Molecular Science, vol. 13, (no. 4)
2023
Di Palma F., Abate C., Decherchi S., Cavalli A.
Ligandability and druggability assessment via machine learning
Wiley Interdisciplinary Reviews: Computational Molecular Science, vol. 13, (no. 5)
2023
Majumdar S., Di Palma F., Spyrakis F., Decherchi S., Cavalli A.
Molecular Dynamics and Machine Learning Give Insights on the Flexibility-Activity Relationships in Tyrosine Kinome
Journal of Chemical Information and Modeling, vol. 63, (no. 15), pp. 4814-4826
2023
Aguti R., Bernetti M., Bosio S., Decherchi S., Cavalli A.
On the allosteric puzzle and pocket crosstalk through computational means
Journal of Chemical Physics, vol. 158, (no. 16)
2023
Decherchi S., Cavalli A.
Optimal Transport for Free Energy Estimation
Journal of Physical Chemistry Letters, vol. 14, (no. 6), pp. 1618-1625
2023
Decherchi S., Ciccotti G., Cavalli A.
Regularized Bennett and Zwanzig free energy estimators
Journal of Chemical Physics, vol. 158, (no. 12)
2022
Aguti R., Gardini E., Bertazzo M., Decherchi S., Cavalli A.
Probabilistic Pocket Druggability Prediction via One-Class Learning
Frontiers in Pharmacology, vol. 13