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 2 of 3

51. ICLR 2025DiscoveryBench: Towards Data-Driven Discovery with Large Language Models
52. ICLR 2025Efficient and Trustworthy Causal Discovery with Latent Variables and Complex Relations
53. ICLR 2025Efficient Automated Circuit Discovery in Transformers using Contextual Decomposition
54. ICLR 2025Efficient Biological Data Acquisition through Inference Set Design
55. ICLR 2025Fast Uncovering of Protein Sequence Diversity from Structure
56. ICLR 2025Fragment and Geometry Aware Tokenization of Molecules for Structure-Based Drug Design Using Language Models
57. ICLR 2025Generalized Behavior Learning from Diverse Demonstrations
58. ICLR 2025Generative Flows on Synthetic Pathway for Drug Design
59. ICLR 2025HiLo: A Learning Framework for Generalized Category Discovery Robust to Domain Shifts
60. ICLR 2025Hotspot-Driven Peptide Design via Multi-Fragment Autoregressive Extension
61. ICLR 2025Integrating Protein Dynamics into Structure-Based Drug Design via Full-Atom Stochastic Flows
62. ICLR 2025InversionGNN: A Dual Path Network for Multi-Property Molecular Optimization
63. ICLR 2025Language Guided Skill Discovery
64. ICLR 2025Learning Molecular Representation in a Cell
65. ICLR 2025Learning to engineer protein flexibility
66. ICLR 2025Linear SCM Identification in the Presence of Confounders and Gaussian Noise
67. ICLR 2025LLM-SR: Scientific Equation Discovery via Programming with Large Language Models
68. ICLR 2025Matrix Product Sketching via Coordinated Sampling
69. ICLR 2025MorphoDiff: Cellular Morphology Painting with Diffusion Models
70. ICLR 2025Multi-domain Distribution Learning for De Novo Drug Design
71. ICLR 2025Optimistic Games for Combinatorial Bayesian Optimization with Application to Protein Design
72. ICLR 2025PhysPDE: Rethinking PDE Discovery and a Physical Hypothesis Selection Benchmark
73. ICLR 2025ProtComposer: Compositional Protein Structure Generation with 3D Ellipsoids
74. ICLR 2025Reframing Structure-Based Drug Design Model Evaluation via Metrics Correlated to Practical Needs
75. ICLR 2025Rethinking the generalization of drug target affinity prediction algorithms via similarity aware evaluation
76. ICLR 2025Root Cause Analysis of Anomalies in Multivariate Time Series through Granger Causal Discovery
77. ICLR 2025ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design
78. ICLR 2025Signature Kernel Conditional Independence Tests in Causal Discovery for Stochastic Processes
79. ICLR 2025Steering Protein Family Design through Profile Bayesian Flow
80. ICLR 2025The Computational Complexity of Circuit Discovery for Inner Interpretability
81. ICLR 2025The Ramanujan Library - Automated Discovery on the Hypergraph of Integer Relations
82. ICLR 2025UniMatch: Universal Matching from Atom to Task for Few-Shot Drug Discovery
83. ICLR 2025Watch Less, Do More: Implicit Skill Discovery for Video-Conditioned Policy
84. ICLR 2025When do GFlowNets learn the right distribution?
85. ICLR 2025When Selection Meets Intervention: Additional Complexities in Causal Discovery
86. ICLR 2024A Versatile Causal Discovery Framework to Allow Causally-Related Hidden Variables
87. ICLR 2024Beam Enumeration: Probabilistic Explainability For Sample Efficient Self-conditioned Molecular Design
88. ICLR 2024BioBridge: Bridging Biomedical Foundation Models via Knowledge Graphs
89. ICLR 2024CoLiDE: Concomitant Linear DAG Estimation
90. ICLR 2024Conversational Drug Editing Using Retrieval and Domain Feedback
91. ICLR 2024Cycle Consistency Driven Object Discovery
92. ICLR 2024DecompOpt: Controllable and Decomposed Diffusion Models for Structure-based Molecular Optimization
93. ICLR 2024Equivariant Scalar Fields for Molecular Docking with Fast Fourier Transforms
94. ICLR 2024Federated Causal Discovery from Heterogeneous Data
95. ICLR 2024Mol-Instructions: A Large-Scale Biomolecular Instruction Dataset for Large Language Models
96. ICLR 2024Navigating the Design Space of Equivariant Diffusion-Based Generative Models for De Novo 3D Molecule Generation
97. ICLR 2024ODE Discovery for Longitudinal Heterogeneous Treatment Effects Inference
98. ICLR 2024One-hot Generalized Linear Model for Switching Brain State Discovery
99. ICLR 2024Protein Discovery with Discrete Walk-Jump Sampling
100. ICLR 2024Protein-ligand binding representation learning from fine-grained interactions

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.