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NeurIPS 2026StanfordMolecules & drug discovery

GlycoGen: Crystallizing Flows for De Novo Glycan Structure Prediction

Romain Lacombe

Sydney Poster Session 1, Tue, Dec 8, 10:00 AM–1:00 PM, Hall 1-4 · Published 2026

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NeurIPS 2026ShenzhenThe University of Nottingham NinNanyang TechnologicalMolecules & drug discovery

DegradeQuery: Counterfactual Tuple Pretraining for Context-Aware PROTAC Degradation Prediction

Dong Xu, Zhangfan Yang, Jiantao Wu, Zexuan Zhu and 2 more

Sydney Poster Session 4, Wed, Dec 9, 5:00 PM–8:00 PM, Hall 1-4 · Published 2026

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NeurIPS 2026The University of TokyoSamsungMolecules & drug discovery

Rotation-Invariant Vector Normalization for Molecular Force Learning

Bum Jun Kim, Hyeyun Jeong

Sydney Poster Session 4, Wed, Dec 9, 5:00 PM–8:00 PM, Hall 1-4 · Published 2026

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NeurIPS 2026SpotlightU TorontoUniversity Of Toronto / Vector IMolecules & drug discovery

Colour me shocked: Exact Molecular Hessians from MLIPs in O(N) time using sparse differentiation!

Luca Thiede, Andreas Burger, Alan Aspuru-Guzik

Sydney Poster Session 6, Thu, Dec 10, 5:00 PM–8:00 PM, Hall 1-4 · Published 2026

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NeurIPS 2026LanzhouLingang LaboratoryShanghai Jiao TongShanghaiTechFudanMolecules & drug discovery

Full-Atom Cyclic Peptide Design via Test-Time Scaled Autoregressive Flow Matching

Yunpeng Wang, Zhonghui Gu, Runze Ma, Jie Yang and 5 more

Sydney Poster Session 6, Thu, Dec 10, 5:00 PM–8:00 PM, Hall 1-4 · Published 2026

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NeurIPS 2026Stanford University, MassachusetPekingMITMolecules & drug discovery

Mechanism-Level Chemical Reaction Simulation with Electron Bookkeeping Transformer

Sarah Cao, Shitong Luo, Connor Coley

Sydney Poster Session 2, Tue, Dec 8, 5:00 PM–8:00 PM, Hall 1-4 · Published 2026

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NeurIPS 2026U PennsylvaniaU Pennsylvania, University of PeUPenn / AppleMolecules & drug discovery

CupOFMoCA: Coupled Objective-Guided Discrete Flows for Molecular Conjugate Assembly

Ruoxi Zhang, Ziang Li, Jiatao Gu, Pranam Chatterjee

Atlanta Poster Session 4, Thu, Dec 10, 4:30 PM–7:30 PM, Hall C1 · Published 2026

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NeurIPS 2026ChongqingChongqing University of CommunicMolecules & drug discovery

Efficient Retrosynthesis Prediction with Integral Flow Matching and Latent Inversion

Tao Yin, Xiaohong Zhang, Yinjie Zhu, Jiacheng Zhang and 5 more

Sydney Poster Session 5, Thu, Dec 10, 10:00 AM–1:00 PM, Hall 1-4 · Published 2026

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NeurIPS 2026U ConnecticutMolecules & drug discovery

PocketVE: Stable and Controllable Structure-Based Drug Design with Variance-Exploding Diffusion

Peining Zhang, Jinbo Bi

Atlanta Poster Session 6, Fri, Dec 11, 4:30 PM–7:30 PM, Hall C1 · Published 2026

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NeurIPS 2026U OxfordMolecules & drug discovery

ASO Atlas 2.0: Evaluating antisense oligonucleotide prediction across the preclinical pipeline

Barney Hill, Nicola Whiffin, Carlo Rinaldi, Stephan J Sanders

Paris Poster Session 1, Wed, Dec 9, 12:30 PM–2:30 PM, Paris Poster Hall · Published 2026

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NeurIPS 2026OxfordWellcome Sanger Institute / UnivSynteny AIU OxfordMolecules & drug discovery

AI for Drug Discovery Models Often Do Not Learn as Expected and How to Diagnose These Failure Modes

Nikhil Branson, Aaron Wenteler, Guy Durant, Charlotte Deane

Sydney Poster Session 5, Thu, Dec 10, 10:00 AM–1:00 PM, Hall 1-4 · Published 2026

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NeurIPS 2026CMU, University of PittsburghCarnegie Mellon University - UniU PittsburghMolecules & drug discovery

Learning the Committor Function using Weighted Ensemble Simulations

Jacky Chen, Rishal Aggarwal, David Koes

Sydney Poster Session 3, Wed, Dec 9, 10:00 AM–1:00 PM, Hall 1-4 · Published 2026

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NeurIPS 2026Syneron BioJilinChangchun University of Science Communication University of ChinSyneron OpalMolecules & drug discovery

PepDDG: Peptide–Protein Binding ΔΔ𝐺 Prediction via Information Channel Decomposition

Ruochi Zhang, Yusi Fan, Qiong Zhou, Li Jiao and 9 more

Sydney Poster Session 6, Thu, Dec 10, 5:00 PM–8:00 PM, Hall 1-4 · Published 2026

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NeurIPS 2026WuhanWuhan University of TechnologyMolecules & drug discovery

Bridging Sequence and Structure with Unified Domain Adaptation for Drug-Target Interaction Prediction

Mingcan Yuan, He Li, Zhiyi Ju, Mang Ye and 1 more

Sydney Poster Session 6, Thu, Dec 10, 5:00 PM–8:00 PM, Hall 1-4 · Published 2026

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NeurIPS 2026Mohamed bin Zayed University of AXXX, Center for AI-driven Drug dunnolab.aiMolecules & drug discovery

Harmonic Torsional Diffusion for Flexible Protein-Ligand Docking

Maksim Zhdanov, Pavel Strashnov, Vladislav Kurenkov

Paris Poster Session 6, Fri, Dec 11, 2:30 PM–4:30 PM, Paris Poster Hall · Published 2026

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NeurIPS 2026National University of SingaporeDepartment of Computer Science aNanjingXi'an University of Posts aInstitute of Automation, ChineseMolecules & drug discovery

Pareto Preference Optimization for Structure- and Stability-Aware RNA Inverse Folding

Minghao Sun, Hanqun Cao, Zhou Zhang, Chen Wei and 9 more

Sydney Poster Session 1, Tue, Dec 8, 10:00 AM–1:00 PM, Hall 1-4 · Published 2026

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NeurIPS 2026U Toronto & Vector InstituteMila, University of MontrealU TorontoGoogle DeepmindValence LabsMolecules & drug discovery

On the Selectivity of Generative Models in Structure-Based Drug Design

Ella Miray Rajaonson, Jungyoon Lee, William Chau, Alan Aspuru-Guzik and 4 more

Sydney Poster Session 5, Thu, Dec 10, 10:00 AM–1:00 PM, Hall 1-4 · Published 2026

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NeurIPS 2026PekingAnew therapeuticsSouthern University of Science aU Science and Technology of ChinTencent AI LabMolecules & drug discovery

Collective Supervision for Unified Biomolecular Conformation and Dynamics Modeling with CoDyna

Kaiwen Cheng, FANDI WU, Dawei Huang, Jun Wu and 1 more

Sydney Poster Session 5, Thu, Dec 10, 10:00 AM–1:00 PM, Hall 1-4 · Published 2026

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NeurIPS 2026China University of PetroleumU Science and Technology of ChinCentral South University, ChinaMolecules & drug discovery

Restoring the RNA-Ligand Interaction Manifold via Topology-Preserving Contrastive Learning under Epistemic Uncertainty

Kai Zheng, Jinhui Xu, Jianxin Wang

Paris Poster Session 3, Thu, Dec 10, 12:30 PM–2:30 PM, Paris Poster Hall · Published 2026

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NeurIPS 2026Indian Institute of Technology, Indian Institute of Technology BIndian Institute of Technology BDepartment of Chemistry and CentIIT BombayMolecules & drug discovery

Position: Machine Learning Models for Reaction Transition States Deserve Better

Atharva Tambat, Ankit Ghosh, Swastik Kumar, Raghavan B Sunoj and 1 more

Sydney Poster Session 4, Wed, Dec 9, 5:00 PM–8:00 PM, Hall 1-4 · Published 2026

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