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

Humans can leverage hierarchical structures to split a task into sub-tasks and solve problems efficiently. Both imitation and reinforcement learning or a combination of them with hierarchical structures have been proven to be an efficient…

A specific challenge with deep learning approaches for molecule generation is generating both syntactically valid and chemically plausible molecular string representations. To address this, we propose a novel generative latent-variable…

In many domains generating variable length sequences through insertions provides greater flexibility over autoregressive models. However, the action space of insertion models is much larger than that of autoregressive models (ARMs) making…

Deep reinforcement learning has proven to be a great success in allowing agents to learn complex tasks. However, its application to actual robots can be prohibitively expensive. Furthermore, the unpredictability of human behavior in…

Machine learning techniques are essential tools to compute efficient, yet accurate, force fields for atomistic simulations. This approach has recently been extended to incorporate quantum computational methods, making use of variational…

Machine learning force fields show great promise in enabling more accurate molecular dynamics simulations compared to manually derived ones. Much of the progress in recent years was driven by exploiting prior knowledge about physical…

Generative machine learning models like the Restricted Boltzmann Machine (RBM) provide a practical approach for ansatz construction within the quantum computing framework. This work introduces a method that efficiently leverages RBM and…

Recent advances in artificial intelligence have propelled the development of innovative computational materials modeling and design techniques. Generative deep learning models have been used for molecular representation, discovery, and…

The problem of molecular generation has received significant attention recently. Existing methods are typically based on deep neural networks and require training on large datasets with tens of thousands of samples. In practice, however,…

Recent methods for generating novel molecules use graph representations of molecules and employ various forms of graph convolutional neural networks for inference. However, training requires solving an expensive graph isomorphism problem,…

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…

Molecular systems often remain trapped for long times around some local minimum of the potential energy function, before switching to another one -- a behavior known as metastability. Simulating transition paths linking one metastable state…

Reinforcement learning (RL) over text representations can be effective for finding high-value policies that can search over graphs. However, RL requires careful structuring of the search space and algorithm design to be effective in this…

Highly accurate force fields are a mandatory requirement to generate predictive simulations. Here we present the path for the construction of machine learned molecular force fields by discussing the hierarchical pathway from generating the…

Optimizing techniques for discovering molecular structures with desired properties is crucial in artificial intelligence(AI)-based drug discovery. Combining deep generative models with reinforcement learning has emerged as an effective…

Learning from humans allows non-experts to program robots with ease, lowering the resources required to build complex robotic solutions. Nevertheless, such data-driven approaches often lack the ability to provide guarantees regarding their…

Imitation learning algorithms learn a policy from demonstrations of expert behavior. We show that, for deterministic experts, imitation learning can be done by reduction to reinforcement learning with a stationary reward. Our theoretical…

The potential benefits of model-free reinforcement learning to real robotics systems are limited by its uninformed exploration that leads to slow convergence, lack of data-efficiency, and unnecessary interactions with the environment. To…

Exploration in multi-task reinforcement learning is critical in training agents to deduce the underlying MDP. Many of the existing exploration frameworks such as $E^3$, $R_{max}$, Thompson sampling assume a single stationary MDP and are not…

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…