相关论文: Retrosynthetic Planning with Dual Value Networks

Molecular retrosynthesis is a significant and complex problem in the field of chemistry, however, traditional manual synthesis methods not only need well-trained experts but also are time-consuming. With the development of big data and…

In this paper, the existing Scheduling Dimension Reduction (SDR) methods for Linear Parameter-Varying (LPV) models are reviewed and a Deep Neural Network (DNN) approach is developed that achieves higher model accuracy under scheduling…

This paper proposes a novel deep reinforcement learning (RL) architecture, called Value Prediction Network (VPN), which integrates model-free and model-based RL methods into a single neural network. In contrast to typical model-based RL…

Retrosynthesis planning is a fundamental challenge in chemistry which aims at designing reaction pathways from commercially available starting materials to a target molecule. Each step in multi-step retrosynthesis planning requires accurate…

Retrosynthesis planning, essential in organic synthesis and drug discovery, has greatly benefited from recent AI-driven advancements. Nevertheless, existing methods frequently face limitations in both applicability and explainability.…

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…

We present an attention-based Transformer model for automatic retrosynthesis route planning. Our approach starts from reactants prediction of single-step organic reactions for given products, followed by Monte Carlo tree search-based…

We approach structured output prediction by optimizing a deep value network (DVN) to precisely estimate the task loss on different output configurations for a given input. Once the model is trained, we perform inference by gradient descent…

Retrosynthetic planning is a critical task in organic chemistry which identifies a series of reactions that can lead to the synthesis of a target product. The vast number of possible chemical transformations makes the size of the search…

This paper investigates a project with stochastic activity durations and cash flows under discrete scenarios, where activities must satisfy precedence constraints generating cash inflows and outflows. The objective is to maximize expected…

A promising way to improve the sample efficiency of reinforcement learning is model-based methods, in which many explorations and evaluations can happen in the learned models to save real-world samples. However, when the learned model has a…

Recent work [1] has utilized Moore-Penrose (MP) inverse in deep convolutional neural network (DCNN) learning, which achieves better generalization performance over the DCNN with a stochastic gradient descent (SGD) pipeline. However, Yang's…

Retrosynthesis -- the process of identifying a set of reactants to synthesize a target molecule -- is of vital importance to material design and drug discovery. Existing machine learning approaches based on language models and graph neural…

Deep networks consume a large amount of memory by their nature. A natural question arises can we reduce that memory requirement whilst maintaining performance. In particular, in this work we address the problem of memory efficient learning…

The goal of person search is to localize and match query persons from scene images. For high efficiency, one-step methods have been developed to jointly handle the pedestrian detection and identification sub-tasks using a single network.…

Value Iteration Networks (VINs) have emerged as a popular method to incorporate planning algorithms within deep reinforcement learning, enabling performance improvements on tasks requiring long-range reasoning and understanding of…

We introduce Dynamic Planning Networks (DPN), a novel architecture for deep reinforcement learning, that combines model-based and model-free aspects for online planning. Our architecture learns to dynamically construct plans using a learned…

Retrosynthesis strategically plans the synthesis of a chemical target compound from simpler, readily available precursor compounds. This process is critical for synthesizing novel inorganic materials, yet traditional methods in inorganic…

This paper explores the problem of simultaneously learning a value function and policy in deep actor-critic reinforcement learning models. We find that the common practice of learning these functions jointly is sub-optimal, due to an…

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,…