相关论文: Population-based de novo molecule generation, usin…

Multimodal large language models (MLLMs) have made impressive progress in many applications in recent years. However, chemical MLLMs that can handle cross-modal understanding and generation remain underexplored. To fill this gap, we propose…

A major challenge in the pharmaceutical industry is to design novel molecules with specific desired properties, especially when the property evaluation is costly. Here, we propose MNCE-RL, a graph convolutional policy network for molecular…

Despite deep learning's success in chemistry, its impact is hindered by a lack of interpretability and an inability to resolve activity cliffs, where minor structural nuances trigger drastic property shifts. Current representation learning,…

Differential Evolution (DE) is a widely used evolutionary algorithm for black-box optimization problems. However, in modern DE implementations, a major challenge lies in the limited population diversity caused by the fixed population size…

Models that accurately predict properties based on chemical structure are valuable tools in drug discovery. However, for many properties, public and private training sets are typically small, and it is difficult for the models to generalize…

Grammar development environments (GDE's) for analysis and for generation have not yet come together. Despite the fact that analysis-oriented GDE's (such as ALEP) may include some possibility of sentence generation, the development…

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…

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…

Detailed modeling and simulation of biochemical systems is complicated by the problem of combinatorial complexity, an explosion in the number of species and reactions due to myriad protein-protein interactions and post-translational…

Deep generative models have recently been applied to molecule design. If the molecules are encoded in linear SMILES strings, modeling becomes convenient. However, models relying on string representations tend to generate invalid samples and…

Differential evolution (DE) algorithm with a small population size is called Micro-DE (MDE). A small population size decreases the computational complexity but also reduces the exploration ability of DE by limiting the population diversity.…

We propose Composition Sampling, a simple but effective method to generate diverse outputs for conditional generation of higher quality compared to previous stochastic decoding strategies. It builds on recently proposed plan-based neural…

Key objectives in conditional molecular generation include ensuring chemical validity, aligning generated molecules with target properties, promoting structural diversity, and enabling efficient sampling for discovery. Recent advances in…

Molecular conformation generation (MCG) is a fundamental and important problem in drug discovery. Many traditional methods have been developed to solve the MCG problem, such as systematic searching, model-building, random searching,…

It is well known that Drug Design is often a costly process both in terms of time and economic effort. While good Quantitative Structure-Activity Relationship models (QSAR) can help predicting molecular properties without the need to…

Generating novel active molecules for a given protein is an extremely challenging task for generative models that requires an understanding of the complex physical interactions between the molecule and its environment. In this paper, we…

The representation used for solutions in optimization can have a significant impact on the performance of the optimization method. Traditional population based evolutionary methods have homogeneous populations where all solutions use the…

A vast number of software systems include components that parse and process structured input. In addition to programming languages, which are analyzed by compilers or interpreters, there are numerous components that process standardized or…

Generative molecular design has moved from proof-of-concept to real-world applicability, as marked by the surge in very recent papers reporting experimental validation. Key challenges in explainability and sample efficiency present…

We propose a molecular generative model based on the conditional variational autoencoder for de novo molecular design. It is specialized to control multiple molecular properties simultaneously by imposing them on a latent space. As a proof…