相关论文: Scalable Fragment-Based 3D Molecular Design with R…

Goal-oriented de novo molecule design, namely generating molecules with specific property or substructure constraints, is a crucial yet challenging task in drug discovery. Existing methods, such as Bayesian optimization and reinforcement…

Ground-state 3D geometries of molecules are essential for many molecular analysis tasks. Modern quantum mechanical methods can compute accurate 3D geometries but are computationally prohibitive. Currently, an efficient alternative to…

Robot assembly discovery is a challenging problem that lives at the intersection of resource allocation and motion planning. The goal is to combine a predefined set of objects to form something new while considering task execution with the…

Molecular representation is a critical element in our understanding of the physical world and the foundation for modern molecular machine learning. Previous molecular machine learning models have employed strings, fingerprints, global…

Large kernel convolutions offer a scalable alternative to vision transformers for high-resolution 3D volumetric analysis, yet naively increasing kernel size often leads to optimization instability. Motivated by the spatial bias inherent in…

A major challenge in the pharmaceutical industry is to design novel molecules with specific desired properties, especially when the property evaluation is costly. Here, we propose MNCE-RL, a graph convolutional policy network for molecular…

Deep generative models have been applied with increasing success to the generation of two dimensional molecules as SMILES strings and molecular graphs. In this work we describe for the first time a deep generative model that can generate 3D…

Autonomous manipulation of granular media, such as sand, is crucial for applications in construction, excavation, and additive manufacturing. However, shaping granular materials presents unique challenges due to their high-dimensional…

Generative models have made significant progress in synthesizing visual content, including images, videos, and 3D/4D structures. However, they are typically trained with surrogate objectives such as likelihood or reconstruction loss, which…

Rich data and powerful machine learning models allow us to design drugs for a specific protein target \textit{in silico}. Recently, the inclusion of 3D structures during targeted drug design shows superior performance to other target-free…

Graph neural networks are emerging as promising methods for modeling molecular graphs, in which nodes and edges correspond to atoms and chemical bonds, respectively. Recent studies show that when 3D molecular geometries, such as bond…

Inverse design of photonic integrated circuits (PICs) has traditionally relied on gradientbased optimization. However, this approach is prone to end up in local minima, which results in suboptimal design functionality. As interest in PICs…

Advancing reinforcement learning (RL) requires tools that are flexible enough to easily prototype new methods while avoiding impractically slow experimental turnaround times. To match the first requirement, the most popular RL libraries…

Since its foundations, more than one hundred years ago, the field of structural biology has strived to understand and analyze the properties of molecules and their interactions by studying the structure that they take in 3D space. However,…

Molecule generation and optimization is a fundamental task in chemical domain. The rapid development of intelligent tools, especially large language models (LLMs) with powerful knowledge reserves and interactive capabilities, has provided…

Structure-based drug design (SBDD) aims to discover drug candidates by finding molecules (ligands) that bind tightly to a disease-related protein (targets), which is the primary approach to computer-aided drug discovery. Recently, applying…

Molecule generation is a challenging open problem in cheminformatics. Currently, deep generative approaches addressing the challenge belong to two broad categories, differing in how molecules are represented. One approach encodes molecular…

Ligand-based drug design aims to identify novel drug candidates of similar shapes with known active molecules. In this paper, we formulated an in silico shape-conditioned molecule generation problem to generate 3D molecule structures…

Searching for novel molecular compounds with desired properties is an important problem in drug discovery. Many existing frameworks generate molecules one atom at a time. We instead propose a flexible editing paradigm that generates…

Drug discovery is a complex, resource-intensive process requiring significant time and cost to bring new medicines to patients. Many generative models aim to accelerate drug discovery, but few produce synthetically accessible molecules.…