相关论文: ChemTS: An Efficient Python Library for de novo Mo…

This study investigates the combined use of generative grammar rules and Monte Carlo Tree Search (MCTS) for optimizing truss structures. Our approach accommodates intermediate construction stages characteristic of progressive construction…

The development of tailored materials for specific applications is an active field of research in chemistry, material science and drug discovery. The number of possible molecules that can be obtained from a set of atomic species grow…

Monte Carlo Tree Search (MCTS) has shown its strength for a lot of deterministic and stochastic examples, but literature lacks reports of applications to real world industrial processes. Common reasons for this are that there is no…

Molecular property prediction and generative design via deep learning models has been the subject of intense research given its potential to accelerate development of new, high-performance materials. More recently, these workflows have been…

In the majority of molecular optimization tasks, predictive machine learning (ML) models are limited due to the unavailability and cost of generating big experimental datasets on the specific task. To circumvent this limitation, ML models…

Retrosynthesis, the process of breaking down a target molecule into simpler precursors through a series of valid reactions, stands at the core of organic chemistry and drug development. Although recent machine learning (ML) research has…

With the development of technology, the chemical production process is becoming increasingly complex and large-scale, making fault detection particularly important. However, current detective methods struggle to address the complexities of…

Strategies for searching the space of variables in combinatorial chemistry experiments are presented, and a random energy model of combinatorial chemistry experiments is introduced. The search strategies, derived by analogy with the…

Computational methods that operate on three-dimensional molecular structure have the potential to solve important questions in biology and chemistry. In particular, deep neural networks have gained significant attention, but their…

We investigate tree tensor network states for quantum chemistry. Tree tensor network states represent one of the simplest generalizations of matrix product states and the density matrix renormalization group. While matrix product states…

Mass spectrometry (MS) is a powerful analytical technique for identifying small molecules, yet determining complete molecular structures directly from tandem mass spectra (MS/MS) remains a long-standing challenge due to complex…

Identifying organic molecules with desirable properties from the extensive chemical space can be challenging, particularly when property evaluation methods are time-consuming and resource intensive. In this study, we illustrate this…

Generative models for molecules have shown considerable promise for use in computational chemistry, but remain difficult to use for non-experts. For this reason, we introduce open-source infrastructure for easily building generative…

Quantum machine learning (QML) has attracted considerable research interest, yet whether it offers practical benefits over classical approaches remains an open question. The choice of data encoding significantly influences QML performance,…

Large Language Models (LLMs) have demonstrated remarkable potential in scientific research, particularly in chemistry-related tasks such as molecular design, reaction prediction, and property estimation. While tool-augmented LLMs have been…

Sample efficiency is a fundamental challenge in de novo molecular design. Ideally, molecular generative models should learn to satisfy a desired objective under minimal oracle evaluations (computational prediction or wet-lab experiment).…

Physics-based simulations and learning-based models are vital for complex robotics tasks like deformable object manipulation and liquid handling. However, these models often struggle with accuracy due to epistemic uncertainty or the…

It is common practice for chemists to search chemical databases based on substructures of compounds for finding molecules with desired properties. The purpose of de novo molecular generation is to generate instead of search. Existing…

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,…

Computer vision techniques have immense potential for materials design applications. In this work, we introduce an integrated and general-purpose AtomVision library that can be used to generate, curate scanning tunneling microscopy (STM)…