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NeurIPS 2026Stanford Molecules & 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 2026Shenzhen The University of Nottingham Nin Nanyang Technological Molecules & 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 Tokyo Samsung Molecules & 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 Toronto University Of Toronto / Vector I Molecules & 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 2026Lanzhou Lingang Laboratory Shanghai Jiao Tong ShanghaiTech Fudan Molecules & 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, Massachuset Peking MIT Molecules & 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 Pennsylvania U Pennsylvania, University of Pe UPenn / Apple Molecules & 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 2026Chongqing Chongqing University of Communic Molecules & 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 Connecticut Molecules & 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 Oxford Molecules & 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 2026Oxford Wellcome Sanger Institute / Univ Synteny AI U Oxford Molecules & 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 Pittsburgh Carnegie Mellon University - Uni U Pittsburgh Molecules & 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 Bio Jilin Changchun University of Science Communication University of Chin Syneron Opal Molecules & 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 2026Wuhan Wuhan University of Technology Molecules & 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.ai Molecules & 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 Singapore Department of Computer Science a Nanjing Xi'an University of Posts a Institute of Automation, Chinese Molecules & 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 Institute Mila, University of Montreal U Toronto Google Deepmind Valence Labs Molecules & 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 2026Peking Anew therapeutics Southern University of Science a U Science and Technology of Chin Tencent AI Lab Molecules & 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 Petroleum U Science and Technology of Chin Central South University, China Molecules & 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 B Indian Institute of Technology B Department of Chemistry and Cent IIT Bombay Molecules & 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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NeurIPS 2026Shanghai Jiao Tong Shanghai Jiaotong Molecules & drug discovery

PRISM: Prior Relational Information for Self-supervised Modeling to Enhance Solubility OOD Generalization

Xinyi Chen, Jiahuan Pang, Titus Chima, Paul Weng and 1 more

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

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NeurIPS 2026Shanghai Jiaotong Shanghai Jiao Tong Molecules & drug discovery

RiboC2F: Pose-First Coarse-to-Fine Flow Matching for Protein-Conditioned RNA Co-Design

Dengdeng Huang, Shikui Tu

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

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NeurIPS 2026Western U Western Ontario Molecules & drug discovery

Temporal Selective Exploration for Reinforcement Learning-Guided Continuous-Discrete Flow Matching in 3D Molecular Design

Lianghong Chen, Yan Yi Li, Gen Zhou, Yuxi Long and 3 more

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

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NeurIPS 2026SpotlightChinese Academy of Sciences, Ins ShanghaiTech National University of Singapore The Chinese University of Hong K Institute of Automation, Chinese Molecules & drug discovery

Binding Mode Matters: Hotspot-Aware Drug Discovery via Explorative Preferences

Dingshuo Chen, Hao Yang, Kuangqi Zhou, Zhixun Li and 4 more

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

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NeurIPS 2026YerevaNN U Cambridge YerevaNN, Yerevan State Molecules & drug discovery

PMO-Dock: Benchmarking Docking, Specificity, and Generalization in Molecular Optimization

Gor Simonyan, Tatevik Abrahamyan, Narek Abelyan, Tigran Fahradyan 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 2026Massachusetts Institute of Techn Harvard Molecules & drug discovery

StereoPep: Do Molecular Models Understand Stereochemistry? A Benchmark on Synthetic Diastereomeric Peptides

Michael Desgagné, Amirabbas Kazeminia, Kübra Kaygisiz, Bradley Pentelute and 1 more

Atlanta Poster Session 2, Wed, Dec 9, 4:30 PM–7:30 PM, Hall C1 · Published 2026

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NeurIPS 2026Molecule.one molecule.one Technical University Berlin Upwork Dunia Innovations GmbH Molecules & drug discovery

Trustworthy Retrosynthesis: Eliminating Hallucinations with a Diverse Ensemble of Reaction Scorers

Michał Sadowski, Tadija Radusinović, Maria Wyrzykowska, Lukasz Sztukiewicz and 5 more

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

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NeurIPS 2026Peking Tencent AI for Life Science Lab National Center for Protein Scie Tsinghua University, Tsinghua The Chinese University of Hong K Molecules & drug discovery

MolSpecFlow: Modality-Incomplete Molecular--Spectral Learning for MS/MS

Yu Wang, Fan Yang, Kaikun Xu, Li Hao and 7 more

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

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NeurIPS 2026Department of Computer Science a U Pennsylvania U Pennsylvania, University of Pe The Chinese University of Hong K Molecules & drug discovery

AlloGen: Conformation-Selective Binder Design with Differential State Scoring

Hanqun Cao, Aastha Pal, Sumi Kimura, Yesol Kim and 3 more

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

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NeurIPS 2026Xi'an Jiaotong Shanghai Jiaotong Shanghai AI Lab Shanghai Jiao Tong Molecules & drug discovery

LG-Bench: A Graph-Structured Evaluation Benchmark for Life Science

Lu Sun, Xiangyi Zhang, Xiangyang Zhu, Zijian Chen and 3 more

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

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NeurIPS 2026Harbin Institute of Technology Harbin institute of technology Molecules & drug discovery

Coarse-to-Fine Autoregression over Hierarchical Discrete Codes for Molecular Graph Generation

Haozhuo Zheng, Cheng Wang, Pengyu Chen, YajunTian and 1 more

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

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NeurIPS 2026Hong Kong Baptist Molecules & drug discovery

Confidence-Based Diffusion Sampling with Geometric Readiness Awareness for Accelerated Structure-based Drug Design

Pinzhen Chi, William K. Cheung, Kejing Yin

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 Institute U Waterloo The Hospital for Sick Children U Toronto Jagiellonian Molecules & drug discovery

Hit Expansion via Localized Exploration of Synthesizable Chemical Space

Walter Virany, Yidong Jin, Andrew Lian, Dmytro Shevchuk and 5 more

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

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NeurIPS 2026Institut Polytechnique Institut Polytechnique de Paris Télecom Paris École Polytechnique, Institut Po CEA Molecules & drug discovery

MSAlign: Aligning Molecular and Mass Spectra Foundation Models for Metabolite Identification

Paul Krzakala, Gabriel Melo, Camille Lançon, Charlotte Laclau and 3 more

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

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NeurIPS 2026Chalmers University of Technolog FU Berlin Stanford U Copenhagen Molecules & drug discovery

Looking Under the Streetlight: Evaluation in Generative Molecular Dynamics

Simon Olsson, Frank Noe, Grant Rotskoff, Kresten Lindorff-Larsen

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

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NeurIPS 2026U Exeter Central South Earlham Institute Molecules & drug discovery

TANGO: RNA Topology and Geometry Co-Design

Tianmeng Hu, Biao Luo, Ke Li

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

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NeurIPS 2026Maxora AI and National Taiwan Maxora AI AIWaysion Inc.Microsoft National Taiwan Molecules & drug discovery

SSD: Shell-Guided Spherical Diffusion for Molecular Geometry Generation

Yun-Yen Chuang, Chen-Sheng Gu, Hung-Min Hsu, Kevin Lin and 1 more

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

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NeurIPS 2026Indian Institute of Technology, IIT Delhi Kurnakov Institute of General an Molecules & drug discovery

SC$^3$: A Multi-Solvent Solubility Challenge and Benchmark

Vansh Ramani, Tarak Karmakar, Sayan Ranu, Dhairya Kuchhal and 3 more

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

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NeurIPS 2026Tsinghua Anew Therapeutics Tsinghua University, Tsinghua Institute for AI Industry Resear Molecules & drug discovery

CPSea2: Composing Terminal Geometries for Structurally Diverse Cyclic Peptide Binder Design

Ziyi Yang, Yinjun Jia, Guiyu Deng, Jiqing Zheng 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 2026Korea Advanced Institute of Scie KAIST KAIST, AITRICS Molecules & drug discovery

Synthon Contrastive Learning for Synthesizable 3D Molecule Generation

Nahyun Kim, Seul Lee, Sung Ju Hwang

Atlanta Poster Session 3, Thu, Dec 10, 10:00 AM–1:00 PM, Hall C1 · Published 2026

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