相关论文: GEN: Highly Efficient SMILES Explorer Using Autodi…

Generative Adversarial Networks (GANs) have gained a lot of attention from machine learning community due to their ability to learn and mimic an input data distribution. GANs consist of a discriminator and a generator working in tandem…

We present here a combination of two networks, Recurrent Neural Networks (RNN) and Temporarily Convolutional Neural Networks (TCN) in de novo reaction generation using the novel Reaction Smiles-like representation of reactions (CGRSmiles)…

Recently, deep generative models have revealed itself as a promising way of performing de novo molecule design. However, previous research has focused mainly on generating SMILES strings instead of molecular graphs. Although current graph…

Self-supervised neural language models have recently found wide applications in generative design of organic molecules and protein sequences as well as representation learning for downstream structure classification and functional…

The incredible capabilities of generative artificial intelligence models have inevitably led to their application in the domain of drug discovery. Within this domain, the vastness of chemical space motivates the development of more…

Score-based Generative Models (SGMs) is one leading method in generative modeling, renowned for their ability to generate high-quality samples from complex, high-dimensional data distributions. The method enjoys empirical success and is…

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…

Drawing inspiration from the achievements of natural language processing, we adopt self-supervised learning and utilize an equivariant graph neural network to develop a unified platform designed for training generative models capable of…

Deep learning has proven to yield fast and accurate predictions of quantum-chemical properties to accelerate the discovery of novel molecules and materials. As an exhaustive exploration of the vast chemical space is still infeasible, we…

We propose a new probabilistic framework that allows mobile robots to autonomously learn deep, generative models of their environments that span multiple levels of abstraction. Unlike traditional approaches that combine engineered models…

Learning probabilistic models that can estimate the density of a given set of samples, and generate samples from that density, is one of the fundamental challenges in unsupervised machine learning. We introduce a new generative model based…

Generative Adversarial Networks (GANs) advance face synthesis through learning the underlying distribution of observed data. Despite the high-quality generated faces, some minority groups can be rarely generated from the trained models due…

Gene finding is the task of identifying the locations of coding sequences within the vast amount of genetic code contained in the genome. With an ever increasing quantity of raw genome sequences, gene finding is an important avenue towards…

Chemical autoencoders are attractive models as they combine chemical space navigation with possibilities for de-novo molecule generation in areas of interest. This enables them to produce focused chemical libraries around a single lead…

Deep Generative Networks (DGNs) are extensively employed in Generative Adversarial Networks (GANs), Variational Autoencoders (VAEs), and their variants to approximate the data manifold and distribution. However, training samples are often…

Molecule generation is key to drug discovery and materials science, enabling the design of novel compounds with specific properties. Large language models (LLMs) can learn to perform a wide range of tasks from just a few examples. However,…

Large language models (LLMs) increasingly solve complex reasoning tasks via long chain-of-thought, but their forward-only autoregressive generation process is fragile; early token errors can cascade, which creates a clear need for…

Geometric representation-conditioned molecule generation provides an effective paradigm that decouples molecule representation modeling from structure generation. By decoupling molecule generation into two stages-first generating a…

The de novo design of molecular structures using deep learning generative models introduces an encouraging solution to drug discovery in the face of the continuously increased cost of new drug development. From the generation of original…

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…