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09/06/2023
RLSynC: Offline-Online Reinforcement Learning for Synthon Completion
Retrosynthesis is the process of determining the set of reactant molecul...
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08/23/2023
Shape-conditioned 3D Molecule Generation via Equivariant Diffusion Models
Ligand-based drug design aims to identify novel drug candidates of simil...
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04/09/2023
Nearest-Neighbor Sampling Based Conditional Independence Testing
The conditional randomization test (CRT) was recently proposed to test w...
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03/02/2023
T-Cell Receptor Optimization with Reinforcement Learning and Mutation Policies for Precesion Immunotherapy
T cells monitor the health status of cells by identifying foreign peptid...
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06/10/2022
𝖦^2𝖱𝖾𝗍𝗋𝗈: Two-Step Graph Generative Models for Retrosynthesis Prediction
Retrosynthesis is a procedure where a molecule is transformed into poten...
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03/11/2022
A comparative study of non-deep learning, deep learning, and ensemble learning methods for sunspot number prediction
Solar activity has significant impacts on human activities and health. O...
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12/08/2020
Molecule Optimization via Fragment-based Generative Models
In drug discovery, molecule optimization is an important step in order t...
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12/04/2020
Ranking-based Convolutional Neural Network Models for Peptide-MHC Binding Prediction
T-cell receptors can recognize foreign peptides bound to major histocomp...
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06/05/2020
Adversarial Image Generation and Training for Deep Convolutional Neural Networks
Deep convolutional neural networks (DCNNs) have achieved great success i...
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06/22/2018