相关论文: QComp: A QSAR-Based Data Completion Framework for …

Predicting bioactivity and physical properties of molecules is a longstanding challenge in drug design. Most approaches use molecular descriptors based on a 2D representation of molecules as a graph of atoms and bonds, abstracting away the…

This paper studies the usefulness of incorporating path information in predicting chemical properties from molecular graphs, in the domain of QSAR (Quantitative Structure-Activity Relationship). Towards this, we developed a GNN-style model…

The field of computational chemistry is increasingly leveraging machine learning (ML) potentials to predict molecular properties with high accuracy and efficiency, providing a viable alternative to traditional quantum mechanical (QM)…

Representing signals with sparse vectors has a wide range of applications that range from image and video coding to shape representation and health monitoring. In many applications with real-time requirements, or that deal with…

In drug discovery, it is vital to confirm the predictions of pharmaceutical properties from computational models using costly wet-lab experiments. Hence, obtaining reliable uncertainty estimates is crucial for prioritizing drug molecules…

A quantum algorithm for general combinatorial search that uses the underlying structure of the search space to increase the probability of finding a solution is presented. This algorithm shows how coherent quantum systems can be matched to…

Learning causal relationships from time series data is an important but challenging problem. Existing synthetic datasets often contain hidden artifacts that can be exploited by causal discovery methods, reducing their usefulness for…

Signal processing (SP) techniques convert DNA and protein sequences into information that lead to successful drug discovery. One must, however, be aware about the difference between information and entropy1. Eight other physical properties…

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…

Exploiting the properties of quantum information to the benefit of machine learning models is perhaps the most active field of research in quantum computation. This interest has supported the development of a multitude of software…

For today's applied statisticians and data scientists, collaboration is a reality. Statisticians (and data scientists) may collaborate with domain experts across academic fields, industry sectors, and governmental and non-governmental…

Molecular property prediction is of crucial importance in many disciplines such as drug discovery, molecular biology, or material and process design. The frequently employed quantitative structure-property/activity relationships…

Multitime quantum correlation functions are central objects in physical science, offering a direct link between experimental observables and the dynamics of an underlying model. While experiments such as 2D spectroscopy and quantum control…

Question Answering (QA) effectively evaluates language models' reasoning and knowledge depth. While QA datasets are plentiful in areas like general domain and biomedicine, academic chemistry is less explored. Chemical QA plays a crucial…

Optimizing the properties of molecules (materials or drugs) for stronger toughness, lower toxicity, or better bioavailability has been a long-standing challenge. In this context, we propose a molecular optimization framework called Q-Drug…

Automation is becoming ubiquitous in all laboratory activities, leading towards precisely defined and codified laboratory protocols. However, the integration between laboratory protocols and mathematical models is still lacking. Models…

Identifying the interaction targets of bioactive compounds is a foundational element for deciphering their pharmacological effects. Target prediction algorithms equip researchers with an effective tool to rapidly scope and explore potential…

The recent advances in machine learning hold great promise for the fields of quantum sensing and metrology. With the help of reinforcement learning, we can tame the complexity of quantum systems and solve the problem of optimal experimental…

Robust and efficient interpretation of QSAR methods is quite useful to validate AI prediction rationales with subjective opinion (chemist or biologist expertise), understand sophisticated chemical or biological process mechanisms, and…

The identification of compound-protein interactions (CPI) plays a critical role in drug screening, drug repurposing, and combination therapy studies. The effectiveness of CPI prediction relies heavily on the features extracted from both…