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Gianni De Fabritiis

Test-Time Training Scaling for Chemical Exploration in Drug Design

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Jan 31, 2025
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REINFORCE-ING Chemical Language Models in Drug Design

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Jan 27, 2025
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QuantumBind-RBFE: Accurate Relative Binding Free Energy Calculations Using Neural Network Potentials

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Jan 03, 2025
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AMARO: All Heavy-Atom Transferable Neural Network Potentials of Protein Thermodynamics

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Sep 26, 2024
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PlayMolecule pKAce: Small Molecule Protonation through Equivariant Neural Networks

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Jul 15, 2024
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BricksRL: A Platform for Democratizing Robotics and Reinforcement Learning Research and Education with LEGO

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Jun 25, 2024
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ACEGEN: Reinforcement learning of generative chemical agents for drug discovery

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May 07, 2024
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On the Inclusion of Charge and Spin States in Cartesian Tensor Neural Network Potentials

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Mar 22, 2024
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TorchMD-Net 2.0: Fast Neural Network Potentials for Molecular Simulations

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Feb 27, 2024
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Navigating protein landscapes with a machine-learned transferable coarse-grained model

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Oct 27, 2023
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