相关论文: Towards DNA-Encoded Library Generation with GFlowN…

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:…

One of the grand challenges of cell biology is inferring the gene regulatory network (GRN) which describes interactions between genes and their products that control gene expression and cellular function. We can treat this as a causal…

We present a parallel algorithm and scalable implementation for genome analysis, specifically the problem of finding overlaps and alignments for data from "third generation" long read sequencers. While long sequences of DNA offer enormous…

Proteins are sequences of amino acids that serve as the basic building blocks of living organisms. Despite rapidly growing databases documenting structural and functional information for various protein sequences, our understanding of…

With the constant advancements of genetic engineering, a common concern is to be able to identify the lab-of-origin of genetically engineered DNA sequences. For that reason, AltLabs has hosted the genetic Engineering Attribution Challenge…

We present GFlowState, a visual analytics system designed to illuminate the training process of Generative Flow Networks (GFlowNets or GFNs). GFlowNets are a probabilistic framework for generating samples proportionally to a reward…

Traditional reinforcement learning often struggles to generate diverse, high-reward solutions, especially in domains like drug design and black-box function optimization. Markov Chain Monte Carlo (MCMC) methods provide an alternative method…

The design of protein sequences with desired functionalities is a fundamental task in protein engineering. Deep generative methods, such as autoregressive models and diffusion models, have greatly accelerated the discovery of novel protein…

Partitioning is a known problem in computer science and is critical in chip design workflows, as advancements in this area can significantly influence design quality and efficiency. Deep Learning (DL) techniques, particularly those…

Password guessing approaches via deep learning have recently been investigated with significant breakthroughs in their ability to generate novel, realistic password candidates. In the present work we study a broad collection of deep…

DenseNet architectures have demonstrated impressive performance in image classification tasks, but limited research has been conducted on using character-level DenseNet (char-DenseNet) architectures for text classification tasks. It is not…

Searching the vast chemical space for drug-like molecules that bind with a protein pocket is a challenging task in drug discovery. Recently, structure-based generative models have been introduced which promise to be more efficient by…

Deep learning (DL) is becoming the cornerstone of numerous applications both in datacenters and at the edge. Specialized hardware is often necessary to meet the performance requirements of state-of-the-art DL models, but the rapid pace of…

Generative machine learning has emerged as a powerful tool for design representation and exploration. However, its application is often constrained by the need for large datasets of existing designs and the lack of interpretability about…

Metagenomic studies have increasingly utilized sequencing technologies in order to analyze DNA fragments found in environmental samples.One important step in this analysis is the taxonomic classification of the DNA fragments. Conventional…

The significant success of Deep Neural Networks (DNNs) is highly promoted by the multiple sophisticated DNN libraries. On the contrary, although some work have proved that Quadratic Deep Neuron Networks (QDNNs) show better non-linearity and…

Sampling useful three-dimensional molecular structures along with their most favorable conformations is a key challenge in drug discovery. Current state-of-the-art 3D de-novo design flow matching or diffusion-based models are limited to…

In de novo drug design, computational strategies are used to generate novel molecules with good affinity to the desired biological target. In this work, we show that recurrent neural networks can be trained as generative models for…

Generative Flow Networks (GFlowNets) enable structured generation with inherent diversity, but existing sampling strategies often rely on weak guided exploration, slowing early discovery of high-reward candidates. In tasks such as molecular…

Generative Flow Networks (GFlowNets) are amortized inference models designed to sample from unnormalized distributions over composable objects, with applications in generative modeling for tasks in fields such as causal discovery, NLP, and…