相关论文: Molecular Generation with Recurrent Neural Network…

Quantum and quantum-inspired machine learning has emerged as a promising and challenging research field due to the increased popularity of quantum computing, especially with near-term devices. Theoretical contributions point toward…

Drug repurposing has historically been an economically infeasible process for identifying novel uses for abandoned drugs. Modern machine learning has enabled the identification of complex biochemical intricacies in candidate drugs; however,…

Ligand-based drug discovery (LBDD) relies on making use of known binders to a protein target to find structurally diverse molecules similarly likely to bind. This process typically involves a brute force search of the known binder (query)…

We address the task of controlled generation of small molecules, which entails finding novel molecules with desired properties under certain constraints (e.g., similarity to a reference molecule). Here we introduce MolMIM, a probabilistic…

Existing curriculum learning approaches to Neural Machine Translation (NMT) require sampling sufficient amounts of "easy" samples from training data at the early training stage. This is not always achievable for low-resource languages where…

Generating facial reactions in a human-human dyadic interaction is complex and highly dependent on the context since more than one facial reactions can be appropriate for the speaker's behaviour. This has challenged existing machine…

Recurrent Neural Networks (RNN) have recently achieved the best performance in off-line Handwriting Text Recognition. At the same time, learning RNN by gradient descent leads to slow convergence, and training times are particularly long…

It is widely believed that the practical success of Convolutional Neural Networks (CNNs) and Recurrent Neural Networks (RNNs) owes to the fact that CNNs and RNNs use a more compact parametric representation than their Fully-Connected Neural…

Transformer-based models trained on large and general purpose datasets consisting of molecular strings have recently emerged as a powerful tool for successfully modeling various structure-property relations. Inspired by this success, we…

In recent years, deep learning techniques have made significant strides in molecular generation for specific targets, driving advancements in drug discovery. However, existing molecular generation methods present significant limitations:…

Chemical databases store information in text representations, and the SMILES format is a universal standard used in many cheminformatics software. Encoded in each SMILES string is structural information that can be used to predict complex…

Explainable Graph Neural Networks (GNNs) have been developed and applied to drug-protein binding prediction to identify the key chemical structures in a drug that have active interactions with the target proteins. However, the key…

Recurrent neural networks (RNNs) are widely used to model sequential data but their non-linear dependencies between sequence elements prevent parallelizing training over sequence length. We show the training of RNNs with only linear…

Automatic design of organic materials requires black-box optimization in a vast chemical space. In conventional molecular design algorithms, a molecule is built as a combination of predetermined fragments. Recently, deep neural network…

Drug discovery projects entail cycles of design, synthesis, and testing that yield a series of chemically related small molecules whose properties, such as binding affinity to a given target protein, are progressively tailored to a…

A proof-of-concept framework for identifying molecules of unknown elemental composition and structure using experimental rotational data and probabilistic deep learning is presented. Using a minimal set of input data determined…

Graph Neural Networks (GNNs) have been widely employed for feature representation learning in molecular graphs. Therefore, it is crucial to enhance the expressiveness of feature representation to ensure the effectiveness of GNNs. However, a…

Recurrent Neural Networks (RNNs) have been proven to be effective in modeling sequential data and they have been applied to boost a variety of tasks such as document classification, speech recognition and machine translation. Most of…

Graph neural networks (GNNs) demonstrate great performance in compound property and activity prediction due to their capability to efficiently learn complex molecular graph structures. However, two main limitations persist including…

Recurrent Neural Networks (RNNs), and specifically a variant with Long Short-Term Memory (LSTM), are enjoying renewed interest as a result of successful applications in a wide range of machine learning problems that involve sequential data.…