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

Artificial RNA molecules with novel functionality have many applications in synthetic biology, pharmacy and white biotechnology. The de novo design of such devices using computational methods and prediction tools is a resource-efficient…

In this study, working with the task of object retrieval in clutter, we have developed a robot learning framework in which Monte Carlo Tree Search (MCTS) is first applied to enable a Deep Neural Network (DNN) to learn the intricate…

Large language models (LM) based on Transformers allow to generate plausible long texts. In this paper, we explore how this generation can be further controlled at decoding time to satisfy certain constraints (e.g. being non-toxic,…

Neural-network quantum states (NQS) employ artificial neural networks to encode many-body wave functions in second quantization through variational Monte Carlo (VMC). They have recently been applied to accurately describe electronic wave…

The fundamental goal of generative drug design is to propose optimized molecules that meet predefined activity, selectivity, and pharmacokinetic criteria. Despite recent progress, we argue that existing generative methods are limited in…

Goal-oriented de novo molecule design, namely generating molecules with specific property or substructure constraints, is a crucial yet challenging task in drug discovery. Existing methods, such as Bayesian optimization and reinforcement…

Online planning under uncertainty remains a critical challenge in robotics and autonomous systems. While tree search techniques are commonly employed to construct partial future trajectories within computational constraints, most existing…

Ionizable lipids are essential in developing lipid nanoparticles (LNPs) for effective messenger RNA (mRNA) delivery. While traditional methods for designing new ionizable lipids are typically time-consuming, deep generative models have…

We present a generator of virtual molecules that selects valid chemistry on the basis of the octet rule. Also, we introduce a mesomer group key that allows a fast detection of duplicates in the generated structures. Compared to existing…

Identifying reliable synthesis pathways in materials chemistry is a complex task, particularly in polymer science, due to the intricate and often non-unique nomenclature of macromolecules. To address this challenge, we propose an agent…

Computer-aided molecular design (CAMD) studies quantitative structure-property relationships and discovers desired molecules using optimization algorithms. With the emergence of machine learning models, CAMD score functions may be replaced…

The discovery of functional molecules is an expensive and time-consuming process, exemplified by the rising costs of small molecule therapeutic discovery. One class of techniques of growing interest for early-stage drug discovery is de novo…

Tree search methods have demonstrated impressive performance in code generation. Previous methods combine tree search with reflection that summarizes past mistakes to achieve iterative improvement. However, these methods face significant…

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,…

Deep Learning has been shown to learn efficient representations for structured data such as image, text or audio. In this chapter, we present neural network architectures that are able to learn efficient representations of molecules and…

Diverse, top-k, and top-quality planning are concerned with the generation of sets of solutions to sequential decision problems. Previously this area has been the domain of classical planners that require a symbolic model of the problem…

We introduce DeePKS-kit, an open-source software package for developing machine learning based energy and density functional models. DeePKS-kit is interfaced with PyTorch, an open-source machine learning library, and PySCF, an ab initio…

Monte Carlo tree search (MCTS) is one of the most capable online search algorithms for sequential planning tasks, with significant applications in areas such as resource allocation and transit planning. Despite its strong performance in…

"How to evaluate the de novo designs proposed by a generative model?" Despite the transformative potential of generative deep learning in drug discovery, this seemingly simple question has no clear answer. The absence of standardized…

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…