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

164 papers, page 2 of 4

51. ICML 2026Split Group Knockoffs: Controlling False Discovery Rate in Transformational Group Sparsity
52. ICML 2026Steering Large Language Models through the DMTA Cycle: Structure-Based Drug Design via Knowledge-Driven Bi-Level Thompson Sampling
53. ICML 2026STRIDE: Post-Training LLMs to Reason and Refine Bio-Sequences via Edit Trajectories
54. ICML 2026Subgroup Discovery with the Cox Model
55. ICML 2026SwitchCraft: A Programmatic Framework for Designing State-Switching Proteins
56. ICML 2026TadA-Bench: A Million-Variant Benchmark for Future-Round Discovery Toward Agentic Protein Engineering
57. ICML 2026TerraBind: Fast and Accurate Binding Affinity Prediction through Coarse Structural Representations
58. ICML 2026The Fisher Dimension: Instance-Dependent Complexity for Causal Discovery
59. ICML 2026TopoDistill: Distilling Global System Topology for Causal Discovery in Multivariate Time Series
60. ICML 2026Towards Completeness in Causal Discovery from Soft Interventions with Known Targets
61. ICML 2026Tri-Scale Neural ODEs for Continuous Multi-Omics Disease Modeling
62. ICML 2026TSMGen: Target-Specific Molecule Generation via Higher-Order Structural Dependencies and Context-Aware Bidirectional Fusion
63. ICML 2026Unsupervised Hierarchical Skill Discovery
64. ICML 2025Active Learning for Efficient Discovery of Optimal Combinatorial Perturbations
65. ICML 2025AlphaQCM: Alpha Discovery in Finance with Distributional Reinforcement Learning
66. ICML 2025Arrow: Accelerator for Time Series Causal Discovery with Time Weaving
67. ICML 2025AtlasD: Automatic Local Symmetry Discovery
68. ICML 2025Automated Hypothesis Validation with Agentic Sequential Falsifications
69. ICML 2025Bayesian Active Learning for Bivariate Causal Discovery
70. ICML 2025Bivariate Causal Discovery with Proxy Variables: Integral Solving and Beyond
71. ICML 2025BounDr.E: Predicting Drug-likeness via Biomedical Knowledge Alignment and EM-like One-Class Boundary Optimization
72. ICML 2025Causal Discovery from Conditionally Stationary Time Series
73. ICML 2025CellFlux: Simulating Cellular Morphology Changes via Flow Matching
74. ICML 2025CombiMOTS: Combinatorial Multi-Objective Tree Search for Dual-Target Molecule Generation
75. ICML 2025Compositional Flows for 3D Molecule and Synthesis Pathway Co-design
76. ICML 2025Continuous Bayesian Model Selection for Multivariate Causal Discovery
77. ICML 2025e-GAI: e-value-based Generalized $\alpha$-Investing for Online False Discovery Rate Control
78. ICML 2025Empower Structure-Based Molecule Optimization with Gradient Guided Bayesian Flow Networks
79. ICML 2025Enhancing Ligand Validity and Affinity in Structure-Based Drug Design with Multi-Reward Optimization
80. ICML 2025Explicit Discovery of Nonlinear Symmetries from Dynamic Data
81. ICML 2025Extracting Rare Dependence Patterns via Adaptive Sample Reweighting
82. ICML 2025Generalized Category Discovery via Reciprocal Learning and Class-Wise Distribution Regularization
83. ICML 2025GenMol: A Drug Discovery Generalist with Discrete Diffusion
84. ICML 2025Geometric Representation Condition Improves Equivariant Molecule Generation
85. ICML 2025IBCircuit: Towards Holistic Circuit Discovery with Information Bottleneck
86. ICML 2025Identification of Latent Confounders via Investigating the Tensor Ranks of the Nonlinear Observations
87. ICML 2025KinDEL: DNA-Encoded Library Dataset for Kinase Inhibitors
88. ICML 2025Latent Variable Causal Discovery under Selection Bias
89. ICML 2025LLM-Augmented Chemical Synthesis and Design Decision Programs
90. ICML 2025Mechanistic PDE Networks for Discovery of Governing Equations
91. ICML 2025MF-LAL: Drug Compound Generation Using Multi-Fidelity Latent Space Active Learning
92. ICML 2025MITIGATING OVER-EXPLORATION IN LATENT SPACE OPTIMIZATION USING LES
93. ICML 2025Neural Discovery in Mathematics: Do Machines Dream of Colored Planes?
94. ICML 2025P(all-atom) Is Unlocking New Path For Protein Design
95. ICML 2025Piloting Structure-Based Drug Design via Modality-Specific Optimal Schedule
96. ICML 2025Pretraining Generative Flow Networks with Inexpensive Rewards for Molecular Graph Generation
97. ICML 2025Relational Invariant Learning for Robust Solvation Free Energy Prediction
98. ICML 2025Sidechain conditioning and modeling for full-atom protein sequence design with FAMPNN
99. ICML 2025Since Faithfulness Fails: The Performance Limits of Neural Causal Discovery
100. ICML 2025Symmetry-Driven Discovery of Dynamical Variables in Molecular Simulations

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.