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Machine learning is revolutionizing chemistry. Beyond the value of predictive models accelerating virtual screening, generative AI aims at enabling inverse design, reversing the compound-to-property prediction paradigm into…

Soft sensing infers hard-to-measure data through a large number of easily obtainable variables. However, in complex industrial scenarios, the issue of insufficient data volume persists, which diminishes the reliability of soft sensing.…

We present a diffusion-based, generative model for conformer generation. Our model is focused on the reproduction of bonded structure and is constructed from the associated terms traditionally found in classical force fields to ensure a…

In the past decade, Artificial Intelligence driven drug design and discovery has been a hot research topic, where an important branch is molecule generation by generative models, from GAN-based models and VAE-based models to the latest…

Large Transformer-based language models can aid human authors by suggesting plausible continuations of text written so far. However, current interactive writing assistants do not allow authors to guide text generation in desired topical…

Creating large-scale datasets for training high-performance generative models is often prohibitively expensive, especially when associated attributes or annotations must be provided. As a result, merging existing datasets has become a…

A Transformer-based deep direct sampling method is proposed for electrical impedance tomography, a well-known severely ill-posed nonlinear boundary value inverse problem. A real-time reconstruction is achieved by evaluating the learned…

Generative artificial intelligence (AI) technology is revolutionizing the computing industry. Not only its applications have broadened to various sectors but also poses new system design and optimization opportunities. The technology is…

Pre-trained transformer language models on large unlabeled corpus have produced state-of-the-art results in natural language processing, organic molecule design, and protein sequence generation. However, no such models have been applied to…

This paper proposes a novel way of doing audio synthesis at the waveform level using Transformer architectures. We propose a deep neural network for generating waveforms, similar to wavenet. This is fully probabilistic, auto-regressive, and…

Creating accurate and geologically realistic reservoir facies based on limited measurements is crucial for field development and reservoir management, especially in the oil and gas sector. Traditional two-point geostatistics, while…

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…

Discovering new materials better suited to specific purposes is an important issue in improving the quality of human life. Here, a neural network that creates molecules that meet some desired conditions based on a deep understanding of…

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…

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…

Deep generative models (e.g. GANs and VAEs) have been developed quite extensively in recent years. Lately, there has been an increased interest in the inversion of such a model, i.e. given a (possibly corrupted) signal, we wish to recover…

Variant calling refinement is crucial for distinguishing true genetic variants from technical artifacts in high-throughput sequencing data. Manual review is time-consuming while heuristic filtering often lacks optimal solutions. Traditional…

Generative machine learning models are increasingly being used to design novel proteins for therapeutic and biotechnological applications. However, the current methods mostly focus on the design of proteins with a fixed backbone structure,…

Diffusion Models have become a cornerstone of modern generative AI for their exceptional generation quality and controllability. However, their inherent \textit{multi-step iterations} and \textit{complex backbone networks} lead to…

Generative adversarial networks (GANs) have been shown to produce realistic samples from high-dimensional distributions, but training them is considered hard. A possible explanation for training instabilities is the inherent imbalance…