Mauricio Cafiero

6PUBLICATIONS
0CO-AUTHORS
Deep learningComputational chemistryTheoretical quantum chemistryBiomolecular modelling and designPharmacogenomics
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Publications (6)

|Jun 25, 2025
Variable-temperature token sampling in decoder-GPT molecule-generation can produce more robust and potent virtual screening libraries.

Mauricio Cafiero

|May 14, 2025
Benchmark CCSD(T) and Density Functional Theory Calculations of Biologically Relevant Catecholic Systems.

Joshua Harle, Mauricio Cafiero

|Nov 07, 2024
Transformer-Decoder GPT Models for Generating Virtual Screening Libraries of HMG-Coenzyme A Reductase Inhibitors: Effects of Temperature, Prompt Length, and Transfer-Learning Strategies.

Mauricio Cafiero

|Sep 25, 2024
Role of Exact Exchange and Empirical Dispersion in Density Functional Theory-Based Three-Body Noncovalent Interactions.

Mauricio Cafiero

|Feb 29, 2024
Pairwise Additivity and Three-Body Contributions for Density Functional Theory-Based Protein-Ligand Interaction Energies.

Charlotte Armida Elisabeth Schulze, Mauricio Cafiero

|Oct 23, 2023
Investigating Paracetamol's Role as a Potential Treatment for Parkinson's Disease: Ab Initio Analysis of Dopamine, l-DOPA, Paracetamol, and NAPQI Interactions with Enzymes Involved in Dopamine Metabolism.

Joshua Harle, Catherine Slater, Mauricio Cafiero

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