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05/15/2023
MolHF: A Hierarchical Normalizing Flow for Molecular Graph Generation
Molecular de novo design is a critical yet challenging task in scientifi...
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02/08/2023
Sample-efficient Multi-objective Molecular Optimization with GFlowNets
Many crucial scientific problems involve designing novel molecules with ...
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01/03/2023
Protein-Ligand Complex Generator Drug Screening via Tiered Tensor Transform
Accurate determination of a small molecule candidate (ligand) binding po...
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01/29/2022
Retroformer: Pushing the Limits of Interpretable End-to-end Retrosynthesis Transformer
Retrosynthesis prediction is one of the fundamental challenges in organi...
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09/15/2021
Fast Extraction of Word Embedding from Q-contexts
The notion of word embedding plays a fundamental role in natural languag...
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09/02/2021
Heterogeneous relational message passing networks for molecular dynamics simulations
With many frameworks based on message passing neural networks proposed t...
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08/17/2021
Modeling Protein Using Large-scale Pretrain Language Model
Protein is linked to almost every life process. Therefore, analyzing the...
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06/18/2020
Quantum algorithm for training nonlinear SVMs in almost linear time
We propose a quantum algorithm for training nonlinear support vector mac...
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06/22/2019
Alchemy: A Quantum Chemistry Dataset for Benchmarking AI Models
We introduce a new molecular dataset, named Alchemy, for developing mach...
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06/13/2019
Utilizing Edge Features in Graph Neural Networks via Variational Information Maximization
Graph Neural Networks (GNNs) achieve an impressive performance on struct...
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05/15/2019
Rethinking the Usage of Batch Normalization and Dropout in the Training of Deep Neural Networks
In this work, we propose a novel technique to boost training efficiency ...
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12/07/2018