相关论文: A Reinforcement Learning-Driven Transformer GAN fo…

This paper proposes, implements, and evaluates a reinforcement learning (RL)-based computational framework for automatic mesh generation. Mesh generation plays a fundamental role in numerical simulations in the area of computer aided design…

Distributional reinforcement learning (distributional RL) has seen empirical success in complex Markov Decision Processes (MDPs) in the setting of nonlinear function approximation. However, there are many different ways in which one can…

The efficient exploration of chemical space remains a central challenge, as many generative models still produce unstable or non-synthesizable compounds. To address these limitations, we present EvoMol-RL, a significant extension of the…

Existing drug discovery pipelines take 5-10 years and cost billions of dollars. Computational approaches aim to sample from regions of the whole molecular and solid-state compounds called chemical space which could be on the order of 1060 .…

In this era of digital information explosion, an abundance of data from numerous modalities is being generated as well as archived everyday. However, most problems associated with training Deep Neural Networks still revolve around lack of…

Generative adversarial network (GAN) still exists some problems in dealing with speech enhancement (SE) task. Some GAN-based systems adopt the same structure from Pixel-to-Pixel directly without special optimization. The importance of the…

We seek to automate the design of molecules based on specific chemical properties. Our primary contributions are a simpler method for generating SMILES strings guaranteed to be chemically valid, using a combination of a new context-free…

Machine Learning has been applied in a wide range of tasks throughout the last years, ranging from image classification to autonomous driving and natural language processing. Restricted Boltzmann Machine (RBM) has received recent attention…

Molecular representation learning (MRL) is a key step to build the connection between machine learning and chemical science. In particular, it encodes molecules as numerical vectors preserving the molecular structures and features, on top…

We study how to generate molecule conformations (i.e., 3D structures) from a molecular graph. Traditional methods, such as molecular dynamics, sample conformations via computationally expensive simulations. Recently, machine learning…

Chemical reactions are the fundamental building blocks of drug design and organic chemistry research. In recent years, there has been a growing need for a large-scale deep-learning framework that can efficiently capture the basic rules of…

Our work is concerned with the generation and targeted design of RNA, a type of genetic macromolecule that can adopt complex structures which influence their cellular activities and functions. The design of large scale and complex…

Recent advances in molecular generative models have demonstrated great promise for accelerating scientific discovery, particularly in drug design. However, these models often struggle to generate high-quality molecules, especially in…

Auto-encoding generative adversarial networks (GANs) combine the standard GAN algorithm, which discriminates between real and model-generated data, with a reconstruction loss given by an auto-encoder. Such models aim to prevent mode…

Generating molecules that satisfy precise numeric constraints over multiple physicochemical properties is critical and challenging. Although large language models (LLMs) are expressive, they struggle with precise multi-objective control and…

Discovering functional crystalline materials entails navigating an immense combinatorial design space. While recent advances in generative artificial intelligence have enabled the sampling of chemically plausible compositions and…

Incorporating prior knowledge like lexical constraints into the model's output to generate meaningful and coherent sentences has many applications in dialogue system, machine translation, image captioning, etc. However, existing RNN-based…

The scarcity of high-quality residential load data can pose obstacles for decarbonizing the residential sector as well as effective grid planning and operation. The above challenges have motivated research into generating synthetic load…

Large Language Models (LLMs) have made great strides in areas such as language processing and computer vision. Despite the emergence of diverse techniques to improve few-shot learning capacity, current LLMs fall short in handling the…

Generative models have made significant progress in synthesizing visual content, including images, videos, and 3D/4D structures. However, they are typically trained with surrogate objectives such as likelihood or reconstruction loss, which…