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Current Generative Adversarial Network (GAN)-based approaches for time series generation face challenges such as suboptimal convergence, information loss in embedding spaces, and instability. To overcome these challenges, we introduce an…

Recent advancements in deep learning-based modeling of molecules promise to accelerate in silico drug discovery. A plethora of generative models is available, building molecules either atom-by-atom and bond-by-bond or fragment-by-fragment.…

Generative adversarial networks (GANs) have proven effective in modeling distributions of high-dimensional data. However, their training instability is a well-known hindrance to convergence, which results in practical challenges in their…

The ability to handle single molecules as effectively as macroscopic building-blocks would enable the construction of complex supramolecular structures inaccessible to self-assembly. The fundamental challenges obstructing this goal are the…

Molecular representation learning (MRL) is a fundamental task for drug discovery. However, previous deep-learning (DL) methods focus excessively on learning robust inner-molecular representations by mask-dominated pretraining framework,…

Applying deep reinforcement learning (RL) on real systems suffers from slow data sampling. We propose an enhanced generative adversarial network (EGAN) to initialize an RL agent in order to achieve faster learning. The EGAN utilizes the…

Generative Adversarial Networks (GANs) are proficient at generating synthetic data but continue to suffer from mode collapse, where the generator produces a narrow range of outputs that fool the discriminator but fail to capture the full…

Traffic light recognition, as a critical component of the perception module of self-driving vehicles, plays a vital role in the intelligent transportation systems. The prevalent deep learning based traffic light recognition methods heavily…

Retrieval-Augmented Generation (RAG) integrates non-parametric knowledge into Large Language Models (LLMs), typically from unstructured texts and structured graphs. While recent progress has advanced text-based RAG to multi-turn reasoning…

We present a framework, which we call Molecule Deep $Q$-Networks (MolDQN), for molecule optimization by combining domain knowledge of chemistry and state-of-the-art reinforcement learning techniques (double $Q$-learning and randomized value…

In this paper, we explore machine translation improvement via Generative Adversarial Network (GAN) architecture. We take inspiration from RelGAN, a model for text generation, and NMT-GAN, an adversarial machine translation model, to…

Generative Artificial Intelligence (AI) is one of the most exciting developments in Computer Science of the last decade. At the same time, Reinforcement Learning (RL) has emerged as a very successful paradigm for a variety of machine…

The generation of drug-like molecules is crucial for drug design. Existing reinforcement learning (RL) methods often overlook structural information. However, feature engineering-based methods usually merely focus on binding affinity…

Molecule generation is a challenging open problem in cheminformatics. Currently, deep generative approaches addressing the challenge belong to two broad categories, differing in how molecules are represented. One approach encodes molecular…

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…

Generative adversarial networks (GANs) are one of the most robust and versatile techniques in the field of generative artificial intelligence. In this work, we report on an application of GANs in the domain of synthetic spectral data…

Masked Generative Models (MGM)s demonstrate strong capabilities in generating high-fidelity images. However, they need many sampling steps to create high-quality generations, resulting in slow inference speed. In this work, we propose…

The goal of structure-based drug discovery is to find small molecules that bind to a given target protein. Deep learning has been used to generate drug-like molecules with certain cheminformatic properties, but has not yet been applied to…

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…

Graph neural networks (GNNs) have been used extensively for addressing problems in drug design and discovery. Both ligand and target molecules are represented as graphs with node and edge features encoding information about atomic elements…