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

Deep generative models are able to suggest new organic molecules by generating strings, trees, and graphs representing their structure. While such models allow one to generate molecules with desirable properties, they give no guarantees…

Traditional drug discovery programs are being transformed by the advent of machine learning methods. Among these, Generative AI methods (GM) have gained attention due to their ability to design new molecules and enhance specific properties…

This work introduces a method to tune a sequence-based generative model for molecular de novo design that through augmented episodic likelihood can learn to generate structures with certain specified desirable properties. We demonstrate how…

We present a diffusion-based, generative model for conformer generation. Our model is focused on the reproduction of bonded structure and is constructed from the associated terms traditionally found in classical force fields to ensure a…

Reinforcement learning is a powerful paradigm for learning optimal policies from experimental data. However, to find optimal policies, most reinforcement learning algorithms explore all possible actions, which may be harmful for real-world…

Generating novel active molecules for a given protein is an extremely challenging task for generative models that requires an understanding of the complex physical interactions between the molecule and its environment. In this paper, we…

A fundamental problem in drug discovery is to design molecules that bind to specific proteins. To tackle this problem using machine learning methods, here we propose a novel and effective framework, known as GraphBP, to generate 3D…

Generative models in molecular design tend to be richly parameterized, data-hungry neural models, as they must create complex structured objects as outputs. Estimating such models from data may be challenging due to the lack of sufficient…

To address the computational challenges of ab initio molecular dynamics and the accuracy limitations of empirical force fields, the introduction of machine learning force fields has proven effective in various systems including metals and…

The de novo design of molecular structures using deep learning generative models introduces an encouraging solution to drug discovery in the face of the continuously increased cost of new drug development. From the generation of original…

Predictive materials synthesis is the primary bottleneck in realizing new functional and quantum materials. Strategies for synthesis of promising materials are currently identified by time-consuming trial and error approaches and there are…

We introduce ImitationFlow, a novel Deep generative model that allows learning complex globally stable, stochastic, nonlinear dynamics. Our approach extends the Normalizing Flows framework to learn stable Stochastic Differential Equations.…

Generation of molecules with desired chemical and biological properties such as high drug-likeness, high binding affinity to target proteins, is critical for drug discovery. In this paper, we propose a probabilistic generative model to…

Although reinforcement learning has seen tremendous success recently, this kind of trial-and-error learning can be impractical or inefficient in complex environments. The use of demonstrations, on the other hand, enables agents to benefit…

Quantum chemistry and optimization are two of the most prominent applications of quantum computers. Variational quantum algorithms have been proposed for solving problems in these domains. However, the design of the quantum circuit ansatz…

A rational design of new therapeutic drugs aims to find a molecular structure with desired biological functionality, e.g., an ability to activate or suppress a specific protein via binding to it. Molecular docking is a common technique for…

Foundation models contain a wealth of information from their vast number of training samples. However, most prior arts fail to extract this information in a precise and efficient way for small sample sizes. In this work, we propose a…

Learning a stable Linear Dynamical System (LDS) from data involves creating models that both minimize reconstruction error and enforce stability of the learned representation. We propose a novel algorithm for learning stable LDSs. Using a…

We provide a framework for exploring physics beyond the Standard Model with reinforcement learning using graph representations of new physics theories. The graph structure allows for model-building without a priori specifying definite…

Synthesizable molecular design (also known as synthesizable molecular optimization) is a fundamental problem in drug discovery, and involves designing novel molecular structures to improve their properties according to drug-relevant oracle…