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 10 of 12

451. NeurIPS 2024$\nabla^2$DFT: A Universal Quantum Chemistry Dataset of Drug-Like Molecules and a Benchmark for Neural Network Potentials
452. NeurIPS 2024A benchmark for prediction of transcriptomic responses to chemical perturbations across cell types
453. NeurIPS 2024A SARS-CoV-2 Interaction Dataset and VHH Sequence Corpus for Antibody Language Models
454. NeurIPS 2024Bridge-IF: Learning Inverse Protein Folding with Markov Bridges
455. NeurIPS 2024Causal Discovery from Event Sequences by Local Cause-Effect Attribution
456. NeurIPS 2024Causal discovery with endogenous context variables
457. NeurIPS 2024Causal-learn: Causal Discovery in Python
458. NeurIPS 2024CausalStock: Deep End-to-end Causal Discovery for News-driven Multi-stock Movement Prediction
459. NeurIPS 2024Contrastive losses as generalized models of global epistasis
460. NeurIPS 2024Customized Subgraph Selection and Encoding for Drug-drug Interaction Prediction
461. NeurIPS 2024Data-Driven Discovery of Dynamical Systems in Pharmacology using Large Language Models
462. NeurIPS 2024Discovery of the Hidden World with Large Language Models
463. NeurIPS 2024Disentangled Unsupervised Skill Discovery for Efficient Hierarchical Reinforcement Learning
464. NeurIPS 2024Do's and Don'ts: Learning Desirable Skills with Instruction Videos
465. NeurIPS 2024FlexMol: A Flexible Toolkit for Benchmarking Molecular Relational Learning
466. NeurIPS 2024FlexSBDD: Structure-Based Drug Design with Flexible Protein Modeling
467. NeurIPS 2024Flipped Classroom: Aligning Teacher Attention with Student in Generalized Category Discovery
468. NeurIPS 2024Generalized Protein Pocket Generation with Prior-Informed Flow Matching
469. NeurIPS 2024Happy: A Debiased Learning Framework for Continual Generalized Category Discovery
470. NeurIPS 2024Hybrid Top-Down Global Causal Discovery with Local Search for Linear and Nonlinear Additive Noise Models
471. NeurIPS 2024Identifying Selections for Unsupervised Subtask Discovery
472. NeurIPS 2024Interventional Causal Discovery in a Mixture of DAGs
473. NeurIPS 2024Learning Infinitesimal Generators of Continuous Symmetries from Data
474. NeurIPS 2024Learning symmetries via weight-sharing with doubly stochastic tensors
475. NeurIPS 2024MassSpecGym: A benchmark for the discovery and identification of molecules
476. NeurIPS 2024Molecule Generation with Fragment Retrieval Augmentation
477. NeurIPS 2024MOTIVE: A Drug-Target Interaction Graph For Inductive Link Prediction
478. NeurIPS 2024Navigating Chemical Space with Latent Flows
479. NeurIPS 2024Neural Concept Binder
480. NeurIPS 2024No Regrets: Investigating and Improving Regret Approximations for Curriculum Discovery
481. NeurIPS 2024Nonlocal Attention Operator: Materializing Hidden Knowledge Towards Interpretable Physics Discovery
482. NeurIPS 2024On Causal Discovery in the Presence of Deterministic Relations
483. NeurIPS 2024On the Adversarial Robustness of Benjamini Hochberg
484. NeurIPS 2024Ordering-Based Causal Discovery for Linear and Nonlinear Relations
485. NeurIPS 2024Partial Structure Discovery is Sufficient for No-regret Learning in Causal Bandits
486. NeurIPS 2024Probabilistic Decomposed Linear Dynamical Systems for Robust Discovery of Latent Neural Dynamics
487. NeurIPS 2024Prototypical Hash Encoding for On-the-Fly Fine-Grained Category Discovery
488. NeurIPS 2024QWO: Speeding Up Permutation-Based Causal Discovery in LiGAMs
489. NeurIPS 2024ReactZyme: A Benchmark for Enzyme-Reaction Prediction
490. NeurIPS 2024Reprogramming Pretrained Target-Specific Diffusion Models for Dual-Target Drug Design
491. NeurIPS 2024RGFN: Synthesizable Molecular Generation Using GFlowNets
492. NeurIPS 2024S-MolSearch: 3D Semi-supervised Contrastive Learning for Bioactive Molecule Search
493. NeurIPS 2024SkiLD: Unsupervised Skill Discovery Guided by Factor Interactions
494. NeurIPS 2024Symmetry Discovery Beyond Affine Transformations
495. NeurIPS 2024Symmetry-Informed Governing Equation Discovery
496. NeurIPS 2024Towards Stable Representations for Protein Interface Prediction
497. NeurIPS 2024UniIF: Unified Molecule Inverse Folding
498. NeurIPS 2024UniTox: Leveraging LLMs to Curate a Unified Dataset of Drug-Induced Toxicity from FDA Labels
499. NeurIPS 2024WelQrate: Defining the Gold Standard in Small Molecule Drug Discovery Benchmarking
500. CVPR 2023AutoRecon: Automated 3D Object Discovery and Reconstruction

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.