Cover Image

Contrastive Geometric Learning Unlocks Unified Structure- and Ligand-Based Drug Design

Fuente: arXiv

Saved in:

Bibliographic Details
Main Authors:	Schneckenreiter, Lisa, Luukkonen, Sohvi, Friedrich, Lukas, Kuhn, Daniel, Klambauer, Günter
Format:	Preprint
Published:	2026
Subjects:	Machine Learning
Online Access:	Acceder al recurso
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

Measuring AI Progress in Drug Discovery: A Reproducible Leaderboard for the Tox21 Challenge
by: Ebner, Antonia, et al.
Published: (2025)

Bio-xLSTM: Generative modeling, representation and in-context learning of biological and chemical sequences
by: Schmidinger, Niklas, et al.
Published: (2024)

MolecularIQ: Characterizing Chemical Reasoning Capabilities Through Symbolic Verification on Molecular Graphs
by: Bartmann, Christoph, et al.
Published: (2026)

GNN-VPA: A Variance-Preserving Aggregation Strategy for Graph Neural Networks
by: Schneckenreiter, Lisa, et al.
Published: (2024)

VN-EGNN: E(3)-Equivariant Graph Neural Networks with Virtual Nodes Enhance Protein Binding Site Identification
by: Sestak, Florian, et al.
Published: (2024)

TiRex: Zero-Shot Forecasting Across Long and Short Horizons with Enhanced In-Context Learning
by: Auer, Andreas, et al.
Published: (2025)

Geometric-informed GFlowNets for Structure-Based Drug Design
by: Lee, Grayson, et al.
Published: (2024)

Closing the Domain Gap in Biomedical Imaging by In-Context Control Samples
by: Sanchez-Fernandez, Ana, et al.
Published: (2026)

A Unified Geometric Framework for Weighted Contrastive Learning
by: Vock, Raphael, et al.
Published: (2026)

Geometric Deep Learning for Structure-Based Drug Design: A Survey
by: Zhang, Zaixi, et al.
Published: (2023)

Symbol-Equivariant Recurrent Reasoning Models
by: Freinschlag, Richard, et al.
Published: (2026)

Pharmacophore-Conditioned Diffusion Model for Ligand-Based De Novo Drug Design
by: Alakhdar, Amira, et al.
Published: (2025)

LaM-SLidE: Latent Space Modeling of Spatial Dynamical Systems via Linked Entities
by: Sestak, Florian, et al.
Published: (2025)

SynthFormer: Equivariant Pharmacophore-based Generation of Synthesizable Molecules for Ligand-Based Drug Design
by: Jocys, Zygimantas, et al.
Published: (2024)

Effective Distillation to Hybrid xLSTM Architectures
by: Hauzenberger, Lukas, et al.
Published: (2026)

Binding-Adaptive Diffusion Models for Structure-Based Drug Design
by: Huang, Zhilin, et al.
Published: (2024)

Decomposed Direct Preference Optimization for Structure-Based Drug Design
by: Cheng, Xiwei, et al.
Published: (2024)

GraphICL: Unlocking Graph Learning Potential in LLMs through Structured Prompt Design
by: Sun, Yuanfu, et al.
Published: (2025)

Rectified Flow For Structure Based Drug Design
by: Zhang, Daiheng, et al.
Published: (2024)

Valid Property-Enhanced Contrastive Learning for Targeted Optimization & Resampling for Novel Drug Design
by: Banerjee, Amartya, et al.
Published: (2025)

Attribution assignment for deep-generative sequence models enables interpretability analysis using positive-only data
by: Frank, Robert, et al.
Published: (2025)

OMTRA: A Multi-Task Generative Model for Structure-Based Drug Design
by: Dunn, Ian, et al.
Published: (2025)

Hierarchical Contrastive Learning for Multi-Domain Protein-Ligand Binding
by: Zhang, Shuo, et al.
Published: (2026)

Structure-Aware Contrastive Learning with Fine-Grained Binding Representations for Drug Discovery
by: Lan, Jing, et al.
Published: (2025)

MolCRAFT: Structure-Based Drug Design in Continuous Parameter Space
by: Qu, Yanru, et al.
Published: (2024)

A Geometric Graph-Based Deep Learning Model for Drug-Target Affinity Prediction
by: Rana, Md Masud, et al.
Published: (2025)

DrugCLIP: Contrastive Drug-Disease Interaction For Drug Repurposing
by: Lu, Yingzhou, et al.
Published: (2024)

DecompDiff: Diffusion Models with Decomposed Priors for Structure-Based Drug Design
by: Guan, Jiaqi, et al.
Published: (2024)

One-step Structure Prediction and Screening for Protein-Ligand Complexes using Multi-Task Geometric Deep Learning
by: He, Kelei, et al.
Published: (2024)

Thin Bridges for Drug Text Alignment: Lightweight Contrastive Learning for Target Specific Drug Retrieval
by: Tupakula, Mallikarjuna
Published: (2025)

A Large Recurrent Action Model: xLSTM enables Fast Inference for Robotics Tasks
by: Schmied, Thomas, et al.
Published: (2024)

xLSTM: Extended Long Short-Term Memory
by: Beck, Maximilian, et al.
Published: (2024)

FuseDiff: Symmetry-Preserving Joint Diffusion for Dual-Target Structure-Based Drug Design
by: Wu, Jianliang, et al.
Published: (2026)

S$^2$Drug: Bridging Protein Sequence and 3D Structure in Contrastive Representation Learning for Virtual Screening
by: He, Bowei, et al.
Published: (2025)

AUTODIFF: Autoregressive Diffusion Modeling for Structure-based Drug Design
by: Li, Xinze, et al.
Published: (2024)

BSL: A Unified and Generalizable Multitask Learning Platform for Virtual Drug Discovery from Design to Synthesis
by: Li, Kun, et al.
Published: (2025)

Structure-based Drug Design with Equivariant Diffusion Models
by: Schneuing, Arne, et al.
Published: (2022)

xLSTM 7B: A Recurrent LLM for Fast and Efficient Inference
by: Beck, Maximilian, et al.
Published: (2025)

SculptDrug : A Spatial Condition-Aware Bayesian Flow Model for Structure-based Drug Design
by: Zhong, Qingsong, et al.
Published: (2025)

DecoyDB: A Dataset for Graph Contrastive Learning in Protein-Ligand Binding Affinity Prediction
by: Zhang, Yupu, et al.
Published: (2025)