相关论文: Molecular Generation with Recurrent Neural Network…
Random Neural Networks (RNNs) are a class of Neural Networks (NNs) that can also be seen as a specific type of queuing network. They have been successfully used in several domains during the last 25 years, as queuing networks to analyze the…
Recurrent neural networks (RNNs) have led to breakthroughs in natural language processing and speech recognition, wherein hundreds of millions of people use such tools on a daily basis through smartphones, email servers and other avenues.…
Traditional drug discovery programs are being transformed by the advent of machine learning methods. Among these, Generative AI methods (GM) have gained attention due to their ability to design new molecules and enhance specific properties…
Spiking Neural Networks (SNNs) capture some of the efficiency of biological brains for inference and learning via the dynamic, online, event-driven processing of binary time series. Most existing learning algorithms for SNNs are based on…
This paper introduces a new generative deep learning network for human motion synthesis and control. Our key idea is to combine recurrent neural networks (RNNs) and adversarial training for human motion modeling. We first describe an…
Deep learning based molecular graph generation and optimization has recently been attracting attention due to its great potential for de novo drug design. On the one hand, recent models are able to efficiently learn a given graph…
The neural network techniques are developed for artificial sequences based on approximate models of proteins. We only encode the hydrophobicity of the amino acid side chains without attempting to model the secondary structure. We use our…
In the past two decades, machine learning potentials (MLP) have reached a level of maturity that now enables applications to large-scale atomistic simulations of a wide range of systems in chemistry, physics and materials science. Different…
Scaling deep learning models has been at the heart of recent revolutions in language modelling and image generation. Practitioners have observed a strong relationship between model size, dataset size, and performance. However,…
Supervised learning on molecules has incredible potential to be useful in chemistry, drug discovery, and materials science. Luckily, several promising and closely related neural network models invariant to molecular symmetries have already…
Large Language Models (LLMs) have the potential to accelerate small molecule drug design due to their ability to reason about information from diverse sources and formats. However, their practical utility remains unclear due to the lack of…
Predicting chemical reactions, a fundamental challenge in chemistry, involves forecasting the resulting products from a given reaction process. Conventional techniques, notably those employing Graph Neural Networks (GNNs), are often limited…
Neural generative models can be used to learn complex probability distributions from data, to sample from them, and to produce probability density estimates. We propose a computational framework for developing neural generative models…
Machine-learning models are increasingly used to predict properties of atoms in chemical systems. There have been major advances in developing descriptors and regression frameworks for this task, typically starting from (relatively) small…
We investigate how neural networks can learn and process languages with hierarchical, compositional semantics. To this end, we define the artificial task of processing nested arithmetic expressions, and study whether different types of…
The strict selectivity of the blood-brain barrier (BBB) represents one of the most formidable challenges to successful central nervous system (CNS) drug delivery. Computational methods to generate BBB permeable drugs in silico may be…
Molecular Representation Learning (MRL) has emerged as a powerful tool for drug and materials discovery in a variety of tasks such as virtual screening and inverse design. While there has been a surge of interest in advancing model-centric…
Recent language models, especially those based on recurrent neural networks (RNNs), make it possible to generate natural language from a learned probability. Language generation has wide applications including machine translation,…
Recurrent neural networks (RNNs) have reached striking performance in many natural language processing tasks. This has renewed interest in whether these generic sequence processing devices are inducing genuine linguistic knowledge. Nearly…
Machine learning (ML) is revolutionizing protein structural analysis, including an important subproblem of predicting protein residue contact maps, i.e., which amino-acid residues are in close spatial proximity given the amino-acid sequence…