相关论文: Quantum-inspired Reinforcement Learning for Synthe…

Optimal designs are usually model-dependent and likely to be sub-optimal if the postulated model is not correctly specified. In practice, it is common that a researcher has a list of candidate models at hand and a design has to be found…

The protein design problem involves finding polypeptide sequences folding into a given threedimensional structure. Its rigorous algorithmic solution is computationally demanding, involving a nested search in sequence and structure spaces.…

Rising costs in recent years of developing new drugs and treatments have led to extensive research in optimization techniques in biomolecular design. Currently, the most widely used approach in biomolecular design is directed evolution,…

Computer-assisted synthesis planning aims to help chemists find better reaction pathways faster. Finding viable and short pathways from sugar molecules to value-added chemicals can be modeled as a retrosynthesis planning problem with a…

De novo drug design is a crucial component of modern drug development, yet navigating the vast chemical space to find synthetically accessible, high-affinity candidates remains a significant challenge. Reinforcement Learning (RL) enhances…

Quantum hardware and quantum-inspired algorithms are becoming increasingly popular for combinatorial optimization. However, these algorithms may require careful hyperparameter tuning for each problem instance. We use a reinforcement…

The development of self-propelled particles at the micro- and the nanoscale has sparked a huge potential for future applications in active matter physics, microsurgery, and targeted drug delivery. However, while the latter applications…

We propose a bottom-up approach, based on Reinforcement Learning, to the design of a chain achieving efficient excitation-transfer performances. We assume distance-dependent interactions among particles arranged in a chain under…

A reinforcement algorithm solves a classical optimization problem by introducing a feedback to the system which slowly changes the energy landscape and converges the algorithm to an optimal solution in the configuration space. Here, we use…

Machine learning has the potential to automate molecular design and drastically accelerate the discovery of new functional compounds. Towards this goal, generative models and reinforcement learning (RL) using string and graph…

Offline reinforcement learning enables policy learning from pre-collected datasets without environment interaction, but existing Decision Transformer (DT) architectures struggle with long-horizon credit assignment and complex state-action…

We propose a novel computational strategy for de novo design of molecules with desired properties termed ReLeaSE (Reinforcement Learning for Structural Evolution). Based on deep and reinforcement learning approaches, ReLeaSE integrates two…

Quantum algorithm design plays a crucial role in exploiting the computational advantage of quantum devices. Here we develop a deep-reinforcement-learning based approach for quantum adiabatic algorithm design. Our approach is generically…

Machine learning based methods have shown potential for optimizing existing molecules with more desirable properties, a critical step towards accelerating new chemical discovery. Here we propose QMO, a generic query-based molecule…

Quantum control is concerned with the realisation of desired dynamics in quantum systems, serving as a linchpin for advancing quantum technologies and fundamental research. Analytic approaches and standard optimisation algorithms do not…

Developing new drugs is laborious and costly, demanding extensive time investment. In this paper, we introduce a de-novo drug design strategy, which harnesses the capabilities of language models to devise targeted drugs for specific…

We present a framework, which we call Molecule Deep $Q$-Networks (MolDQN), for molecule optimization by combining domain knowledge of chemistry and state-of-the-art reinforcement learning techniques (double $Q$-learning and randomized value…

In this work, we introduce a method to fine-tune a Transformer-based generative model for molecular de novo design. Leveraging the superior sequence learning capacity of Transformers over Recurrent Neural Networks (RNNs), our model can…

Many multi-genic systemic diseases such as neurological disorders, inflammatory diseases, and the majority of cancers do not have effective treatments yet. Reinforcement learning powered systems pharmacology is a potentially effective…

Quantum machine learning models use encoding circuits to map data into a quantum Hilbert space. While it is well known that the architecture of these circuits significantly influences core properties of the resulting model, they are often…