相关论文: Geometric-informed GFlowNets for Structure-Based D…

Uncovering rationales behind predictions of graph neural networks (GNNs) has received increasing attention over the years. Existing literature mainly focus on selecting a subgraph, through combinatorial optimization, to provide faithful…

GFlowNets have exhibited promising performance in generating diverse candidates with high rewards. These networks generate objects incrementally and aim to learn a policy that assigns probability of sampling objects in proportion to…

Structure-based drug design (SBDD), aiming to generate 3D molecules with high binding affinity toward target proteins, is a vital approach in novel drug discovery. Although recent generative models have shown great potential, they suffer…

Modern digital engineering design process commonly involves expensive repeated simulations on varying three-dimensional (3D) geometries. The efficient prediction capability of neural networks (NNs) makes them a suitable surrogate to provide…

We introduce DrugFlow, a generative model for structure-based drug design that integrates continuous flow matching with discrete Markov bridges, demonstrating state-of-the-art performance in learning chemical, geometric, and physical…

We present energy-based generative flow networks (EB-GFN), a novel probabilistic modeling algorithm for high-dimensional discrete data. Building upon the theory of generative flow networks (GFlowNets), we model the generation process by a…

Molecular structure generation is a fundamental problem that involves determining the 3D positions of molecules' constituents. It has crucial biological applications, such as molecular docking, protein folding, and molecular design. Recent…

Generative flow networks (GFlowNets), as an emerging technique, can be used as an alternative to reinforcement learning for exploratory control tasks. GFlowNet aims to generate distribution proportional to the rewards over terminating…

The prediction modeling of drug-target interactions is crucial to drug discovery and design, which has seen rapid advancements owing to deep learning technologies. Recently developed methods, such as those based on graph neural networks…

Therapeutic peptides have proven to have great pharmaceutical value and potential in recent decades. However, methods of AI-assisted peptide drug discovery are not fully explored. To fill the gap, we propose a target-aware peptide design…

Fragment-Based Drug Discovery (FBDD) is a popular approach in early drug development, but designing effective linkers to combine disconnected molecular fragments into chemically and pharmacologically viable candidates remains challenging.…

Proteins perform much of the work in living organisms, and consequently the development of efficient computational methods for protein representation is essential for advancing large-scale biological research. Most current approaches…

We propose a novel transformer-style architecture called Global-Local Filter Network (GLFNet) for medical image segmentation and demonstrate its state-of-the-art performance. We replace the self-attention mechanism with a combination of…

Achieving chemical accuracy in quantum simulations is often constrained by the measurement bottleneck: estimating operators requires a large number of shots, which remains costly even on fault-tolerant devices and is further exacerbated on…

This paper presents a novel paradigm in simulation-based engineering sciences by introducing a new framework called Generative Parametric Design (GPD). The GPD framework enables the generation of new designs along with their corresponding…

Generative flow networks (GFlowNets) are a method for learning a stochastic policy for generating compositional objects, such as graphs or strings, from a given unnormalized density by sequences of actions, where many possible action…

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,…

The biological functions of proteins often depend on dynamic structural ensembles. In this work, we develop a flow-based generative modeling approach for learning and sampling the conformational landscapes of proteins. We repurpose highly…

Sampling diverse, thermodynamically feasible molecular conformations plays a crucial role in predicting properties of a molecule. In this paper we propose to use GFlowNet for sampling conformations of small molecules from the Boltzmann…

Generative Flow Networks (GFlowNets), a new family of probabilistic samplers, have demonstrated remarkable capabilities to generate diverse sets of high-reward candidates, in contrast to standard return maximization approaches (e.g.,…