Drug Discovery papers, 2023–2026

Key findings

• Drug Discovery went from 79 papers in 2023 to 211 in 2026, roughly 2.7x in three years.
• NeurIPS publishes the most Drug Discovery work: 234 papers from 2023 to 2026, 40% of the four-venue total.
• The fastest-growing overlap is with Applications · chemistry physics and earth sciences: papers tagged with both rose from 1 in 2023 to 42 in 2026.
• Among the 5 topics under Health and Life Sciences, it ranks #2 by 2026 paper count; the fastest grower in the group, Clinical NLP, is up 3.2x versus 2.7x here.

Representative papers

Spread across years and venues so every edition shows up

• NeurIPS 2026ACER: Towards Generalizable Protein-ligand Co-folding
• ICML 2026Adaptive Symmetry Discovery for Dynamical System Identification
• ICLR 2026Bures Generalized Category Discovery
• CVPR 2026Learning Like Humans Analogical Concept Learning for Generalized Category Discovery
• NeurIPS 2025AANet: Virtual Screening under Structural Uncertainty via Alignment and Aggregation
• ICML 2025Explicit Discovery of Nonlinear Symmetries from Dynamic Data
• ICLR 2025CBGBench: Fill in the Blank of Protein-Molecule Complex Binding Graph
• CVPR 2025Adaptive Part Learning for Fine-Grained Generalized Category Discovery: A Plug-and-Play Enhancement
• NeurIPS 2024A SARS-CoV-2 Interaction Dataset and VHH Sequence Corpus for Antibody Language Models
• ICML 2024Amortized Equation Discovery in Hybrid Dynamical Systems
• ICLR 2024Self-supervised Pocket Pretraining via Protein Fragment-Surroundings Alignment
• CVPR 2024Federated Generalized Category Discovery
• NeurIPS 2023An Optimization-based Approach To Node Role Discovery in Networks: Approximating Equitable Partitions
• ICML 2023A Group Symmetric Stochastic Differential Equation Model for Molecule Multi-modal Pretraining
• ICLR 2023Context-enriched molecule representations improve few-shot drug discovery
• CVPR 2023Bootstrap Your Own Prior: Towards Distribution-Agnostic Novel Class Discovery
• NeurIPS 2026Active Flow Expansion for Out-of-Distribution Discovery: from Theory to Molecules
• ICML 2026CURE: Consistency-under-Unified Semantic Regularization for Generalized Category Discovery
• ICLR 2026Exploring Synthesizable Chemical Space with Iterative Pathway Refinements
• CVPR 2026TAR Token-Aware Refinement for Fine-grained Generalized Category Discovery

All Drug Discovery papers

578 papers, page 11 of 12

501. CVPR 2023BKinD-3D: Self-Supervised 3D Keypoint Discovery From Multi-View Videos
502. CVPR 2023Bootstrap Your Own Prior: Towards Distribution-Agnostic Novel Class Discovery
503. CVPR 2023Dynamic Conceptional Contrastive Learning for Generalized Category Discovery
504. CVPR 2023GlassesGAN: Eyewear Personalization Using Synthetic Appearance Discovery and Targeted Subspace Modeling
505. CVPR 2023Hi-LASSIE: High-Fidelity Articulated Shape and Skeleton Discovery From Sparse Image Ensemble
506. CVPR 2023Intrinsic Physical Concepts Discovery With Object-Centric Predictive Models
507. CVPR 2023Modeling Inter-Class and Intra-Class Constraints in Novel Class Discovery
508. CVPR 2023Novel Class Discovery for 3D Point Cloud Semantic Segmentation
509. CVPR 2023Object Discovery From Motion-Guided Tokens
510. CVPR 2023On-the-Fly Category Discovery
511. CVPR 2023PartMix: Regularization Strategy To Learn Part Discovery for Visible-Infrared Person Re-Identification
512. CVPR 2023PromptCAL: Contrastive Affinity Learning via Auxiliary Prompts for Generalized Novel Category Discovery
513. CVPR 2023StepFormer: Self-Supervised Step Discovery and Localization in Instructional Videos
514. CVPR 2023SuperDisco: Super-Class Discovery Improves Visual Recognition for the Long-Tail
515. CVPR 2023Universal Instance Perception As Object Discovery and Retrieval
516. ICLR 2023AGRO: Adversarial discovery of error-prone Groups for Robust Optimization
517. ICLR 2023Boosting Causal Discovery via Adaptive Sample Reweighting
518. ICLR 2023Context-enriched molecule representations improve few-shot drug discovery
519. ICLR 2023CUTS: Neural Causal Discovery from Irregular Time-Series Data
520. ICLR 2023DAG Learning on the Permutahedron
521. ICLR 2023DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking
522. ICLR 2023Diffusion Models for Causal Discovery via Topological Ordering
523. ICLR 2023E3Bind: An End-to-End Equivariant Network for Protein-Ligand Docking
524. ICLR 2023Equivariant Energy-Guided SDE for Inverse Molecular Design
525. ICLR 2023Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design
526. ICLR 2023HotProtein: A Novel Framework for Protein Thermostability Prediction and Editing
527. ICLR 2023How Much Space Has Been Explored? Measuring the Chemical Space Covered by Databases and Machine-Generated Molecules
528. ICLR 2023Improving the imputation of missing data with Markov Blanket discovery
529. ICLR 2023Learning Harmonic Molecular Representations on Riemannian Manifold
530. ICLR 2023Matching receptor to odorant with protein language and graph neural networks
531. ICLR 2023Molecular Geometry Pretraining with SE(3)-Invariant Denoising Distance Matching
532. ICLR 2023Molecule Generation For Target Protein Binding with Structural Motifs
533. ICLR 2023Neuroevolution is a Competitive Alternative to Reinforcement Learning for Skill Discovery
534. ICLR 2023On Pre-training Language Model for Antibody
535. ICLR 2023PiFold: Toward effective and efficient protein inverse folding
536. ICLR 2023Retrieval-based Controllable Molecule Generation
537. ICLR 2023Uni-Mol: A Universal 3D Molecular Representation Learning Framework
538. ICML 2023A Group Symmetric Stochastic Differential Equation Model for Molecule Multi-modal Pretraining
539. ICML 2023AbODE: Ab initio antibody design using conjoined ODEs
540. ICML 2023Causal Discovery with Latent Confounders Based on Higher-Order Cumulants
541. ICML 2023Controllability-Aware Unsupervised Skill Discovery
542. ICML 2023DecompDiff: Diffusion Models with Decomposed Priors for Structure-Based Drug Design
543. ICML 2023Deep Temporal Sets with Evidential Reinforced Attentions for Unique Behavioral Pattern Discovery
544. ICML 2023Demystifying Disagreement-on-the-Line in High Dimensions
545. ICML 2023DiscoBAX - Discovery of optimal intervention sets in genomic experiment design
546. ICML 2023Drug Discovery under Covariate Shift with Domain-Informed Prior Distributions over Functions
547. ICML 2023Enhancing Activity Prediction Models in Drug Discovery with the Ability to Understand Human Language
548. ICML 2023Exploring Model Dynamics for Accumulative Poisoning Discovery
549. ICML 2023Fractional Denoising for 3D Molecular Pre-training
550. ICML 2023From Temporal to Contemporaneous Iterative Causal Discovery in the Presence of Latent Confounders

FAQ

How many Drug Discovery papers were published at NeurIPS, ICLR, ICML and CVPR from 2023 to 2026?

578 in total: 79 in 2023, 125 in 2024, 163 in 2025, 211 in 2026.

How many Drug Discovery papers are at NeurIPS 2026?

NeurIPS 2026 has 100 Drug Discovery papers, versus 64 the year before.

How many Drug Discovery papers are at ICLR 2026?

ICLR 2026 has 37 Drug Discovery papers, versus 48 the year before.

How many Drug Discovery papers are at ICML 2026?

ICML 2026 has 63 Drug Discovery papers, versus 39 the year before.

How many Drug Discovery papers are at CVPR 2026?

CVPR 2026 has 11 Drug Discovery papers, versus 12 the year before.

Which conference publishes the most Drug Discovery papers?

NeurIPS, with 234 papers from 2023 to 2026.