相关论文: Generating stable molecules using imitation and re…

Machine learning for molecules holds great potential for efficiently exploring the vast chemical space and thus streamlining the drug discovery process by facilitating the design of new therapeutic molecules. Deep generative models have…

Molecular dynamics (MD) simulation is essential for various scientific domains but computationally expensive. Learning-based force fields have made significant progress in accelerating ab-initio MD simulation but are not fast enough for…

The simulation of geological facies in an unobservable volume is essential in various geoscience applications. Given the complexity of the problem, deep generative learning is a promising approach to overcome the limitations of traditional…

We present the construction of molecular force fields for small molecules (less than 25 atoms) using the recently developed symmetrized gradient-domain machine learning (sGDML) approach [Chmiela et al., Nat. Commun. 9, 3887 (2018); Sci.…

Structure-based drug design aims at generating high affinity ligands with prior knowledge of 3D target structures. Existing methods either use conditional generative model to learn the distribution of 3D ligands given target binding sites,…

Deep reinforcement learning has shown remarkable success in the past few years. Highly complex sequential decision making problems from game playing and robotics have been solved with deep model-free methods. Unfortunately, the sample…

Deep reinforcement learning systems often suffer from unstable training dynamics due to non-stationarity, where learning objectives and data distributions evolve over time. We show that under non-stationary targets, isotropic Gaussian…

Machine learning (ML) has become a standard tool for the exploration of chemical space. Much of the performance of such models depends on the chosen database for a given task. Here, this aspect is investigated for "chemical tasks" including…

Developing new molecular compounds is crucial to address pressing challenges, from health to environmental sustainability. However, exploring the molecular space to discover new molecules is difficult due to the vastness of the space. Here…

When learning behavior, training data is often generated by the learner itself; this can result in unstable training dynamics, and this problem has particularly important applications in safety-sensitive real-world control tasks such as…

Imitation Learning offers a promising approach to learn directly from data without requiring explicit models, simulations, or detailed task definitions. During inference, actions are sampled from the learned distribution and executed on the…

We propose a reinforcement learning-based search strategy to explore new physics beyond the Standard Model. The reinforcement learning, which is one of machine learning methods, is a powerful approach to find model parameters with…

In this paper, we present a novel reinforcement learning framework designed to optimize molecular dynamics by focusing on the entire trajectory rather than just the final molecular configuration. Leveraging a stochastic version of…

The accuracy of any machine learning potential can only be as good as the data used in the fitting process. The most efficient model therefore selects the training data that will yield the highest accuracy compared to the cost of obtaining…

Gradient-domain machine learning (GDML) is an accurate and efficient approach to learn a molecular potential and associated force field based on the kernel ridge regression algorithm. Here, we demonstrate its application to learn an…

Molecular docking is an important tool for structure-based drug design, accelerating the efficiency of drug development. Complex and dynamic binding processes between proteins and small molecules require searching and sampling over a wide…

Due to the vast design space of molecules, generating molecules conditioned on a specific sub-structure relevant to a particular function or therapeutic target is a crucial task in computer-aided drug design. Existing works mainly focus on…

Recent breakthroughs in Go play and strategic games have witnessed the great potential of reinforcement learning in intelligently scheduling in uncertain environment, but some bottlenecks are also encountered when we generalize this…

There has recently been an increased interest in reinforcement learning for nonlinear control problems. However standard reinforcement learning algorithms can often struggle even on seemingly simple set-point control problems. This paper…

Reinforcement learning suffers from limitations in real practices primarily due to the number of required interactions with virtual environments. It results in a challenging problem because we are implausible to obtain a local optimal…