Related papers: Multi-objective Molecular Optimization for Opioid …

Molecular dynamics (MD) has long been the de facto choice for simulating complex atomistic systems from first principles. Recently deep learning models become a popular way to accelerate MD. Notwithstanding, existing models depend on…

Deep generative models have been praised for their ability to learn smooth latent representation of images, text, and audio, which can then be used to generate new, plausible data. However, current generative models are unable to work with…

In real-world applications, machine learning models must reliably detect Out-of-Distribution (OoD) samples to prevent unsafe decisions. Current OoD detection methods often rely on analyzing the logits or the embeddings of the penultimate…

Despite graph neural networks' (GNNs) great success in modelling graph-structured data, out-of-distribution (OOD) test instances still pose a great challenge for current GNNs. One of the most effective techniques to detect OOD nodes is to…

This paper presents a novel approach for predicting Power Conversion Efficiency (PCE) of Organic Photovoltaic (OPV) devices, called GLaD: synergizing molecular Graphs and Language Descriptors for enhanced PCE prediction. Due to the lack of…

Achieving precise control over a molecule's biological activity-encompassing targeted activation/inhibition, cooperative multi-target modulation, and off-target toxicity mitigation-remains a critical challenge in de novo drug design.…

Molecule generation, especially generating 3D molecular geometries from scratch (i.e., 3D \textit{de novo} generation), has become a fundamental task in drug designs. Existing diffusion-based 3D molecule generation methods could suffer from…

The opioid epidemic, referring to the growing hospitalizations and deaths because of overdose of opioid usage and addiction, has become a severe health problem in the United States. Many strategies have been developed by the federal and…

A well-known limitation of existing molecular generative models is that the generated molecules highly resemble those in the training set. To generate truly novel molecules that may have even better properties for de novo drug discovery,…

A major challenge in computational chemistry is the generation of novel molecular structures with desirable pharmacological and physiochemical properties. In this work, we investigate the potential use of autoencoder, a deep learning…

Unsupervised Out-of-Distribution (OOD) detection consists in identifying anomalous regions in images leveraging only models trained on images of healthy anatomy. An established approach is to tokenize images and model the distribution of…

Out-of-distribution (OOD) detection is crucial to modern deep learning applications by identifying and alerting about the OOD samples that should not be tested or used for making predictions. Current OOD detection methods have made…

The initiation of dose optimization has driven a paradigm shift in oncology clinical trials to determine the optimal biological dose (OBD). Early-phase trials with randomized doses can facilitate additional investigation of the identified…

Optimizing conflicting molecular properties while strictly adhering to complex 3D structural constraints constitutes a challenging Constrained Multi-Objective Optimization Problem (CMOP). Traditional Evolutionary Algorithms (EAs) destroy…

Data-driven molecular discovery leverages artificial intelligence/machine learning (AI/ML) and generative modeling to filter and design novel molecules. Discovering novel molecules requires accurate out-of-distribution (OOD) predictions,…

The design of target-specific molecules such as small molecules, peptides, and antibodies is vital for biological research and drug discovery. Existing generative methods are restricted to single-domain molecules, failing to address…

Uncompetitive antagonists of the N-methyl D-aspartate receptor (NMDAR) have demonstrated therapeutic benefit in the treatment of neurological diseases such as Parkinson's and Alzheimer's, but some also cause dissociative effects that have…

Drug discovery is a multi-stage process that comprises two costly major steps: pre-clinical research and clinical trials. Among its stages, lead optimization easily consumes more than half of the pre-clinical budget. We propose a combined…

Deep generative models have recently emerged as a promising de novo drug design method. In this respect, deep generative conditional variational autoencoder (CVAE) models are a powerful approach for generating novel molecules with desired…

Properties of molecules are indicative of their functions and thus are useful in many applications. With the advances of deep learning methods, computational approaches for predicting molecular properties are gaining increasing momentum.…