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 9 of 12

401. ICLR 2024Protein-Ligand Interaction Prior for Binding-aware 3D Molecule Diffusion Models
402. ICLR 2024Removing Biases from Molecular Representations via Information Maximization
403. ICLR 2024Rethinking Branching on Exact Combinatorial Optimization Solver: The First Deep Symbolic Discovery Framework
404. ICLR 2024RetroBridge: Modeling Retrosynthesis with Markov Bridges
405. ICLR 2024Rigid Protein-Protein Docking via Equivariant Elliptic-Paraboloid Interface Prediction
406. ICLR 2024Self-supervised Pocket Pretraining via Protein Fragment-Surroundings Alignment
407. ICLR 2024Structural Estimation of Partially Observed Linear Non-Gaussian Acyclic Model: A Practical Approach with Identifiability
408. ICLR 2024Towards Faithful Explanations: Boosting Rationalization with Shortcuts Discovery
409. ICML 2024Adaptive Online Experimental Design for Causal Discovery
410. ICML 2024AlphaFold Meets Flow Matching for Generating Protein Ensembles
411. ICML 2024Amortized Equation Discovery in Hybrid Dynamical Systems
412. ICML 2024Automated Statistical Model Discovery with Language Models
413. ICML 2024Bivariate Causal Discovery using Bayesian Model Selection
414. ICML 2024ByMI: Byzantine Machine Identification with False Discovery Rate Control
415. ICML 2024CarbonNovo: Joint Design of Protein Structure and Sequence Using a Unified Energy-based Model
416. ICML 2024Causal Discovery via Conditional Independence Testing with Proxy Variables
417. ICML 2024Causal Discovery with Fewer Conditional Independence Tests
418. ICML 2024Challenges and Considerations in the Evaluation of Bayesian Causal Discovery
419. ICML 2024Constrained Ensemble Exploration for Unsupervised Skill Discovery
420. ICML 2024Context-Guided Diffusion for Out-of-Distribution Molecular and Protein Design
421. ICML 2024Diffusion Language Models Are Versatile Protein Learners
422. ICML 2024Drug Discovery with Dynamic Goal-aware Fragments
423. ICML 2024Entropy-Reinforced Planning with Large Language Models for Drug Discovery
424. ICML 2024Exploiting Negative Samples: A Catalyst for Cohort Discovery in Healthcare Analytics
425. ICML 2024Foundations of Testing for Finite-Sample Causal Discovery
426. ICML 2024Full-Atom Peptide Design based on Multi-modal Flow Matching
427. ICML 2024Generalist Equivariant Transformer Towards 3D Molecular Interaction Learning
428. ICML 2024Generative Enzyme Design Guided by Functionally Important Sites and Small-Molecule Substrates
429. ICML 2024Harmonic Self-Conditioned Flow Matching for joint Multi-Ligand Docking and Binding Site Design
430. ICML 2024Interaction-based Retrieval-augmented Diffusion Models for Protein-specific 3D Molecule Generation
431. ICML 2024Intersectional Unfairness Discovery
432. ICML 2024KernelWarehouse: Rethinking the Design of Dynamic Convolution
433. ICML 2024Latent Space Symmetry Discovery
434. ICML 2024Learning to Predict Mutational Effects of Protein-Protein Interactions by Microenvironment-aware Hierarchical Prompt Learning
435. ICML 2024LLM and Simulation as Bilevel Optimizers: A New Paradigm to Advance Physical Scientific Discovery
436. ICML 2024MolCRAFT: Structure-Based Drug Design in Continuous Parameter Space
437. ICML 2024On the sample complexity of conditional independence testing with Von Mises estimator with application to causal discovery
438. ICML 2024Optimal Kernel Choice for Score Function-based Causal Discovery
439. ICML 2024Position: Data-driven Discovery with Large Generative Models
440. ICML 2024PPFLOW: Target-Aware Peptide Design with Torsional Flow Matching
441. ICML 2024Predicting Dose-Response Curves with Deep Neural Networks
442. ICML 2024Projecting Molecules into Synthesizable Chemical Spaces
443. ICML 2024Representing Molecules as Random Walks Over Interpretable Grammars
444. ICML 2024Scalable and Flexible Causal Discovery with an Efficient Test for Adjacency
445. ICML 2024Score-Based Causal Discovery of Latent Variable Causal Models
446. ICML 2024Stable Differentiable Causal Discovery
447. ICML 2024Structure-based drug design by denoising voxel grids
448. ICML 2024SurfPro: Functional Protein Design Based on Continuous Surface
449. ICML 2024Unsupervised Concept Discovery Mitigates Spurious Correlations
450. ICML 2024WISER: Weak Supervision and Supervised Representation Learning to Improve Drug Response Prediction in Cancer

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.