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

130 papers, page 3 of 3

101. ICLR 2024Protein-Ligand Interaction Prior for Binding-aware 3D Molecule Diffusion Models
102. ICLR 2024Removing Biases from Molecular Representations via Information Maximization
103. ICLR 2024Rethinking Branching on Exact Combinatorial Optimization Solver: The First Deep Symbolic Discovery Framework
104. ICLR 2024RetroBridge: Modeling Retrosynthesis with Markov Bridges
105. ICLR 2024Rigid Protein-Protein Docking via Equivariant Elliptic-Paraboloid Interface Prediction
106. ICLR 2024Self-supervised Pocket Pretraining via Protein Fragment-Surroundings Alignment
107. ICLR 2024Structural Estimation of Partially Observed Linear Non-Gaussian Acyclic Model: A Practical Approach with Identifiability
108. ICLR 2024Towards Faithful Explanations: Boosting Rationalization with Shortcuts Discovery
109. ICLR 2023AGRO: Adversarial discovery of error-prone Groups for Robust Optimization
110. ICLR 2023Boosting Causal Discovery via Adaptive Sample Reweighting
111. ICLR 2023Context-enriched molecule representations improve few-shot drug discovery
112. ICLR 2023CUTS: Neural Causal Discovery from Irregular Time-Series Data
113. ICLR 2023DAG Learning on the Permutahedron
114. ICLR 2023DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking
115. ICLR 2023Diffusion Models for Causal Discovery via Topological Ordering
116. ICLR 2023E3Bind: An End-to-End Equivariant Network for Protein-Ligand Docking
117. ICLR 2023Equivariant Energy-Guided SDE for Inverse Molecular Design
118. ICLR 2023Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design
119. ICLR 2023HotProtein: A Novel Framework for Protein Thermostability Prediction and Editing
120. ICLR 2023How Much Space Has Been Explored? Measuring the Chemical Space Covered by Databases and Machine-Generated Molecules
121. ICLR 2023Improving the imputation of missing data with Markov Blanket discovery
122. ICLR 2023Learning Harmonic Molecular Representations on Riemannian Manifold
123. ICLR 2023Matching receptor to odorant with protein language and graph neural networks
124. ICLR 2023Molecular Geometry Pretraining with SE(3)-Invariant Denoising Distance Matching
125. ICLR 2023Molecule Generation For Target Protein Binding with Structural Motifs
126. ICLR 2023Neuroevolution is a Competitive Alternative to Reinforcement Learning for Skill Discovery
127. ICLR 2023On Pre-training Language Model for Antibody
128. ICLR 2023PiFold: Toward effective and efficient protein inverse folding
129. ICLR 2023Retrieval-based Controllable Molecule Generation
130. ICLR 2023Uni-Mol: A Universal 3D Molecular Representation Learning Framework

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.