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 3 of 4

101. ICML 2025UniMoMo: Unified Generative Modeling of 3D Molecules for De Novo Binder Design
102. ICML 2025ViTally Consistent: Scaling Biological Representation Learning for Cell Microscopy
103. ICML 2024Adaptive Online Experimental Design for Causal Discovery
104. ICML 2024AlphaFold Meets Flow Matching for Generating Protein Ensembles
105. ICML 2024Amortized Equation Discovery in Hybrid Dynamical Systems
106. ICML 2024Automated Statistical Model Discovery with Language Models
107. ICML 2024Bivariate Causal Discovery using Bayesian Model Selection
108. ICML 2024ByMI: Byzantine Machine Identification with False Discovery Rate Control
109. ICML 2024CarbonNovo: Joint Design of Protein Structure and Sequence Using a Unified Energy-based Model
110. ICML 2024Causal Discovery via Conditional Independence Testing with Proxy Variables
111. ICML 2024Causal Discovery with Fewer Conditional Independence Tests
112. ICML 2024Challenges and Considerations in the Evaluation of Bayesian Causal Discovery
113. ICML 2024Constrained Ensemble Exploration for Unsupervised Skill Discovery
114. ICML 2024Context-Guided Diffusion for Out-of-Distribution Molecular and Protein Design
115. ICML 2024Diffusion Language Models Are Versatile Protein Learners
116. ICML 2024Drug Discovery with Dynamic Goal-aware Fragments
117. ICML 2024Entropy-Reinforced Planning with Large Language Models for Drug Discovery
118. ICML 2024Exploiting Negative Samples: A Catalyst for Cohort Discovery in Healthcare Analytics
119. ICML 2024Foundations of Testing for Finite-Sample Causal Discovery
120. ICML 2024Full-Atom Peptide Design based on Multi-modal Flow Matching
121. ICML 2024Generalist Equivariant Transformer Towards 3D Molecular Interaction Learning
122. ICML 2024Generative Enzyme Design Guided by Functionally Important Sites and Small-Molecule Substrates
123. ICML 2024Harmonic Self-Conditioned Flow Matching for joint Multi-Ligand Docking and Binding Site Design
124. ICML 2024Interaction-based Retrieval-augmented Diffusion Models for Protein-specific 3D Molecule Generation
125. ICML 2024Intersectional Unfairness Discovery
126. ICML 2024KernelWarehouse: Rethinking the Design of Dynamic Convolution
127. ICML 2024Latent Space Symmetry Discovery
128. ICML 2024Learning to Predict Mutational Effects of Protein-Protein Interactions by Microenvironment-aware Hierarchical Prompt Learning
129. ICML 2024LLM and Simulation as Bilevel Optimizers: A New Paradigm to Advance Physical Scientific Discovery
130. ICML 2024MolCRAFT: Structure-Based Drug Design in Continuous Parameter Space
131. ICML 2024On the sample complexity of conditional independence testing with Von Mises estimator with application to causal discovery
132. ICML 2024Optimal Kernel Choice for Score Function-based Causal Discovery
133. ICML 2024Position: Data-driven Discovery with Large Generative Models
134. ICML 2024PPFLOW: Target-Aware Peptide Design with Torsional Flow Matching
135. ICML 2024Predicting Dose-Response Curves with Deep Neural Networks
136. ICML 2024Projecting Molecules into Synthesizable Chemical Spaces
137. ICML 2024Representing Molecules as Random Walks Over Interpretable Grammars
138. ICML 2024Scalable and Flexible Causal Discovery with an Efficient Test for Adjacency
139. ICML 2024Score-Based Causal Discovery of Latent Variable Causal Models
140. ICML 2024Stable Differentiable Causal Discovery
141. ICML 2024Structure-based drug design by denoising voxel grids
142. ICML 2024SurfPro: Functional Protein Design Based on Continuous Surface
143. ICML 2024Unsupervised Concept Discovery Mitigates Spurious Correlations
144. ICML 2024WISER: Weak Supervision and Supervised Representation Learning to Improve Drug Response Prediction in Cancer
145. ICML 2023A Group Symmetric Stochastic Differential Equation Model for Molecule Multi-modal Pretraining
146. ICML 2023AbODE: Ab initio antibody design using conjoined ODEs
147. ICML 2023Causal Discovery with Latent Confounders Based on Higher-Order Cumulants
148. ICML 2023Controllability-Aware Unsupervised Skill Discovery
149. ICML 2023DecompDiff: Diffusion Models with Decomposed Priors for Structure-Based Drug Design
150. ICML 2023Deep Temporal Sets with Evidential Reinforced Attentions for Unique Behavioral Pattern Discovery

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.