相关论文: Molecular generative model based on conditional va…

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.…

Developing bioactive molecules remains a central, time- and cost-heavy challenge in drug discovery, particularly for novel targets lacking structural or functional data. Pharmacophore modeling presents an alternative for capturing the key…

We introduce deep neural networks for the analysis of anatomical shapes that learn a low-dimensional shape representation from the given task, instead of relying on hand-engineered representations. Our framework is modular and consists of…

Diffusion models have emerged as powerful tools for molecular generation, particularly in the context of 3D molecular structures. Inspired by non-equilibrium statistical physics, these models can generate 3D molecular structures with…

The de novo generation of molecules with targeted properties is crucial in biology, chemistry, and drug discovery. Current generative models are limited to using single property values as conditions, struggling with complex customizations…

In order to continuously represent molecules, we propose a generative model in the form of a VAE which is operating on the 2D-graph structure of molecules. A side predictor is employed to prune the latent space and help the decoder in…

We present Turbo-Sim, a generalised autoencoder framework derived from principles of information theory that can be used as a generative model. By maximising the mutual information between the input and the output of both the encoder and…

The development of novel pharmaceuticals represents a significant challenge in modern science, with substantial costs and time investments. Deep generative models have emerged as promising tools for accelerating drug discovery by…

This dissertation attempts to drive innovation in the field of generative modeling for computer vision, by exploring novel formulations of conditional generative models, and innovative applications in images, 3D animations, and video. Our…

Probabilistic models with discrete latent variables naturally capture datasets composed of discrete classes. However, they are difficult to train efficiently, since backpropagation through discrete variables is generally not possible. We…

Collecting labeled data for many important tasks in chemoinformatics is time consuming and requires expensive experiments. In recent years, machine learning has been used to learn rich representations of molecules using large scale…

Drug Discovery is a fundamental and ever-evolving field of research. The design of new candidate molecules requires large amounts of time and money, and computational methods are being increasingly employed to cut these costs. Machine…

This contribution comprises the interplay between a multi-modal variational autoencoder and an environment to a perceived environment, on which an agent can act. Furthermore, we conclude our work with a comparison to curiosity-driven…

For planning of power systems and for the calibration of operational tools, it is essential to analyse system performance in a large range of representative scenarios. When the available historical data is limited, generative models are a…

The idea of using deep-learning-based molecular generation to accelerate discovery of drug candidates has attracted extraordinary attention, and many deep generative models have been developed for automated drug design, termed molecular…

Molecular Representation Learning is essential to solving many drug discovery and computational chemistry problems. It is a challenging problem due to the complex structure of molecules and the vast chemical space. Graph representations of…

Generative modeling frameworks have emerged as an effective approach to capture high-dimensional image distributions from large datasets without requiring domain-specific knowledge, a capability essential for longitudinal disease…

Variational autoencoders (VAEs) and other generative methods have garnered growing interest not just for their generative properties but also for the ability to dis-entangle a low-dimensional latent variable space. However, few existing…

Synthesizability in small molecule generative design remains a bottleneck. Existing works that do consider synthesizability can output predicted synthesis routes for generated molecules. However, there has been minimal attention in…

Property-conditional molecular generation should produce valid, diverse molecules while responding to continuous target values at low sampling cost. We introduce DriftingMol, a two-stage framework that adapts drifting models to a SELFIES…