相关论文: Pesti-Gen: Unleashing a Generative Molecule Approa…

Effective pest management is crucial for enhancing agricultural productivity, especially for crops such as sugarcane and wheat that are highly vulnerable to pest infestations. Traditional pest management methods depend heavily on manual…

Designing safe and sustainable chemicals is critical to combat chemical pollution in our environment. Machine learning (ML) methods have been developed to aid with de novo molecule design. However, data on the environmental impacts of…

Main goal: The aim of this note is to propose a modeling approach for assessing the effectiveness of pest biocontrol by natural enemies in diversified agricultural landscapes including several pesticide-based management strategies. Our…

The discovery of inorganic crystal structures with targeted properties is a significant challenge in materials science. Generative models, especially state-of-the-art diffusion models, offer the promise of modeling complex data…

This research focuses on rational pesticide design, using graph machine learning to accelerate the development of safer, eco-friendly agrochemicals, inspired by in silico methods in drug discovery. With an emphasis on ecotoxicology, the…

Materials discovery is decisive for tackling urgent challenges related to energy, the environment, health care and many others. In chemistry, conventional methodologies for innovation usually rely on expensive and incremental strategies to…

Synthesizability in generative molecular design remains a pressing challenge. Existing methods to assess synthesizability span heuristics-based methods, retrosynthesis models, and synthesizability-constrained molecular generation. The…

The design of functional materials with desired properties is essential in driving technological advances in areas like energy storage, catalysis, and carbon capture. Generative models provide a new paradigm for materials design by directly…

Machine learning algorithms are vulnerable to poisoning attacks: An adversary can inject malicious points in the training dataset to influence the learning process and degrade the algorithm's performance. Optimal poisoning attacks have…

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…

Inverse material design is a cornerstone challenge in materials science, with significant applications across many industries. Traditional approaches that invert the structure-property (SP) linkage to identify microstructures with targeted…

With the recent advances in machine learning for quantum chemistry, it is now possible to predict the chemical properties of compounds and to generate novel molecules. Existing generative models mostly use a string- or graph-based…

Potential radioactive hazards in full-dose positron emission tomography (PET) imaging remain a concern, whereas the quality of low-dose images is never desirable for clinical use. So it is of great interest to translate low-dose PET images…

Recent advances in image synthesis have been propelled by powerful generative models, such as Masked Generative Transformers (MaskGIT), autoregressive models, diffusion models, and rectified flow models. A common principle behind their…

Generative models in molecular design tend to be richly parameterized, data-hungry neural models, as they must create complex structured objects as outputs. Estimating such models from data may be challenging due to the lack of sufficient…

Traditional drug discovery programs are being transformed by the advent of machine learning methods. Among these, Generative AI methods (GM) have gained attention due to their ability to design new molecules and enhance specific properties…

Molecular generation and molecular property prediction are both crucial for drug discovery, but they are often developed independently. Inspired by recent studies, which demonstrate that diffusion model, a prominent generative approach, can…

We present RoboGen, a generative robotic agent that automatically learns diverse robotic skills at scale via generative simulation. RoboGen leverages the latest advancements in foundation and generative models. Instead of directly using or…

Although machine learning has been successfully used to propose novel molecules that satisfy desired properties, it is still challenging to explore a large chemical space efficiently. In this paper, we present a conditional molecular design…

Generating a novel and optimized molecule with desired chemical properties is an essential part of the drug discovery process. Failure to meet one of the required properties can frequently lead to failure in a clinical test which is costly.…