IIT Publications Search

Publications
2024
Damiani C., Rodina Y., Decherchi S.
A hybrid federated kernel regularized least squares algorithm
Knowledge-Based Systems, vol. 305
DOI 10.1016/j.knosys.2024.112600
Article Journal
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)
DOI 10.1088/2632-2153/ad5bbf
Article Journal
2024
Ghidini A., Serra E., Decherchi S., Cavalli A.
Bidirectional path-based non-equilibrium simulations for binding free energy
Molecular Physics
DOI 10.1080/00268976.2024.2374465
Article Journal
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
DOI 10.1109/ACCESS.2024.3389673
Article Journal
2024
Bassi P.R.A.S., Decherchi S., Cavalli A.
Faster ISNet for Background Bias Mitigation on Deep Neural Networks
IEEE Access
DOI 10.1109/ACCESS.2024.3461773
Article Journal
2024
Martire S., Decherchi S., Cavalli A.
OBIWAN: An Element-Wise Scalable Feed-Forward Neural Network Potential
Journal of Chemical Theory and Computation
DOI 10.1021/acs.jctc.4c00342
Article Journal
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
DOI 10.1039/d3nh00510k
Article Journal
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
DOI 10.1109/ACCESS.2023.3312990
Article Journal
2023
Aldinucci M., Baralis E.M., Cardellini V., Colonnelli I., Danelutto M., Decherchi S., Di Modica G., Ferrucci L., Gribaudo M., Iannone F., Lapegna M., Medic D., Muscianisi G., Righetti F., Sciacca E., Tonellotto N., Tortonesi M., Trunfio P., Vardanega T.
A Systematic Mapping Study of Italian Research on Workflows
ACM International Conference Proceeding Series, pp. 2065-2076
DOI 10.1145/3624062.3624285
Conference Paper Conference
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)
DOI 10.1002/wcms.1651
Article Journal
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)
DOI 10.1002/wcms.1676
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
DOI 10.1021/acs.jcim.3c00738
Article Journal
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)
DOI 10.1063/5.0145364
Article Journal
2023
Decherchi S., Cavalli A.
Optimal Transport for Free Energy Estimation
Journal of Physical Chemistry Letters, vol. 14, (no. 6), pp. 1618-1625
DOI 10.1021/acs.jpclett.2c03523
2023
Decherchi S., Ciccotti G., Cavalli A.
Regularized Bennett and Zwanzig free energy estimators
Journal of Chemical Physics, vol. 158, (no. 12)
DOI 10.1063/5.0137837
Article Journal

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