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Workshop Sat, Dec 12, 2026 • 8:00 AM – 5:00 PM AEDT Hall 2

AI4Mat-NeurIPS-2026: NeurIPS-2026 Workshop on AI for Accelerated Materials Design

Santiago Miret ⋅ Mara Schilling-Wilhelmi ⋅ N M Anoop Krishnan ⋅ Vijay K Narasimhan ⋅ Stefano Martiniani
[ OpenReview] 

Abstract

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Schedule

Time zone: Conference local time zone
High-fidelity Off-equilibrium Dataset and Universal Interatomic Potentials for Li-Halide Solid-State Electrolytes
Jiyoon Kim ⋅ Chuhong Wang ⋅ Aayush R Singh ⋅ ⋅ Shivang Agarwal ⋅ AJ Nish ⋅ Paul Abruzzo ⋅ Maciej Polak ⋅ ⋅ Ang Xiao ⋅ Omar Allam
Out-of-the-Box Tabular Foundation Models for Bayesian Optimization in Materials Discovery
Klemens Flöge ⋅ Simon Bing ⋅ Leo Grinsztajn ⋅ Eliott Kalfon ⋅ Lennart Purucker ⋅ Noah Hollmann ⋅ Frank Hutter
A Structure-to-Density Model for Trajectory-Free Lithium Transport Screening
Kunmin Jang ⋅ Dongin Kim ⋅ Woojin Bae ⋅ Jaewon Bae ⋅ Chanyoung Park
Benchmarking Bayesian optimization strategies across compositional landscapes
Abigale Monasterial ⋅ Thorben Prein ⋅ Matthias Stosiek ⋅ Jennifer Rupp ⋅ Patrick Rinke
MiAD: Mirage Atom Diffusion for De Novo Crystal Generation
Andrei Okhotin ⋅ Maksim Nakhodnov ⋅ Nikita Kazeev ⋅ Mikhail Lazarev ⋅ Andrey Ustyuzhanin ⋅ Dmitry Vetrov
uMOF: A Universal Database, Benchmark, and Machine-Learning Interatomic Potentials for Metal--Organic Frameworks
Theo jaffrelot inizan ⋅ Prathami Divakar Kamath ⋅ Alin m elena ⋅ Kristin Persson
Evaluating LLMs for Automated SEM Powder Characterization Workflows
Stephen Price ⋅ Kiran G Judd ⋅ Danielle L Cote ⋅ Elke A. Rundensteiner
The A to D in DMTA (Design, Make, Test, and Analyze): Agentic Analysis for Self-Driving Labs
Yimeng Liu ⋅ Eric Isbrandt ⋅ Felix Katzenburg ⋅ Kevin P. Greenman ⋅ Han Hao ⋅ Yang Cao ⋅ Varinia Bernales ⋅ Alan Aspuru-Guzik
Verifiable pXRD: Hill-climbing pXRD structure determination with LLM agents
Samuel Chen ⋅ Jiaru Bai ⋅ Austin Cheng ⋅ Alan Aspuru-Guzik
Reliable End-to-End Materials Literature Mining with Prediction Based OOD Detection
Somin Kim ⋅ Minhyeong Cho ⋅ Heedong Kim ⋅ Youngjae Kim ⋅ Kyungwoo Song
Scalable Bayesian Optimization of Composite Functions for Image-Based Inverse Problems in Materials Characterization
Dasol Yoon ⋅ Poompol Buathong ⋅ Chia-Hao Lee ⋅ David A Muller ⋅ Peter Frazier
Let CSP Be Your ANCHOR: Adaptive Crystal Search over Frozen Structure Priors
Emma L. Hovmand ⋅ Jonas Elsborg ⋅ Melih Kandemir ⋅ Arghya Bhowmik
Are Scaling Laws of Universal MLIPs Universal?
Richard Tomsett ⋅ Theo Keane ⋅ Anthony Onwuli ⋅ Robert M Forrest ⋅ Jonathan Bean
XRDiff: Crystal Structure Prediction from Powder X-Ray Diffraction Data Using Diffusion Models
Nofit Segal ⋅ Akshay Subramanian ⋅ Mingda Li ⋅ Benjamin K Miller ⋅ Rafael Gomez-Bombarelli
MLIP Embeddings Predict Extraordinary Materials
Luis Carretero López ⋅ Nofit Segal ⋅ Sathya Edamadaka ⋅ Rafael Gomez-Bombarelli
EMOS: A Modular Framework for Interoperable AI Workflows in Electronic Materials Discovery
Atish Narasinha Dixit ⋅ Alexandros Keros ⋅ Ben D Rowlinson ⋅ Shashank Mishra ⋅ Themis Prodromakis ⋅ Jacqueline M Cole ⋅ Subramanian Ramamoorthy
How Large Language Models Learn Materials Science
Vineeth Venugopal ⋅ Elsa Olivetti
When Simulation Bias Breaks Conformal Coverage
Pranshu Nautiyal ⋅ Akshath Sharma ⋅ Tanush S ⋅ Mithil Shah ⋅ Akhil Narayanan ⋅ Oliver Loy ⋅ Patrick Feng ⋅ Laksh Patel ⋅ Aarav Lala ⋅ Andrew Bae ⋅ Soham Batra ⋅ Siddharth Karuturi
BranchIP: Learning Adaptive Equivariant Computation for Interatomic Potentials
Laura Zichi ⋅ Gil Harari ⋅ Chuin W Tan ⋅ Albert Zhu ⋅ Marc Descoteaux ⋅ Menghang Wang ⋅ H. Kung ⋅ Boris Kozinsky
Per-Element Spectral Conditioning Addresses a Bottleneck in NMR-Conditioned Graph Diffusion
Róbert Veres ⋅ Nicolas Schmid ⋅ Florian Grötschla ⋅ Joël Mathys ⋅ Marc-Olivier Ebert ⋅ Roger Wattenhofer
Difference Transition Matching for Crystal Structure Generation
Ibuki Okuda ⋅ Izumi Takahara ⋅ Teruyasu Mizoguchi
Beyond Static Accuracy: Ensemble-Dependent Reliability of Universal Machine-Learned Interatomic Potentials in Hybrid Amorphous Membranes
Ryuya Kanda ⋅ Meguru Yamazaki ⋅ Shintaro Izumi ⋅ Atsuki Inoue ⋅ Hiroshi KAWAGUCHI ⋅ Yasufumi Sakai
Atomistic Language Models Understand and Generate Materials
Sathya Edamadaka ⋅ Krithik Ramesh ⋅ Ju Li ⋅ Rafael Gomez-Bombarelli
Benchmarking featurisation methods for segmenting HRTEM images
Alexandros Keros ⋅ Thiara de Alwis ⋅ Ben D Rowlinson ⋅ Themis Prodromakis
Training Large Language Models for Effective Small-Molecule Design with Synthetic Task Scaling
Frank Hu ⋅ Shriram Chennakesavalu ⋅ Zichen Wang ⋅ Patricia Suriana ⋅ Bodhi Vani ⋅ Kirill Shmilovich ⋅ Kangway Chuang ⋅ Colin Grambow
GXTNet: Balancing Accuracy and Cost for Molecular Dynamics
Hongjun Yang ⋅ Sung Moon Ko ⋅ Sehui Han ⋅ Changyoung Park
Overlap-Aware Clean-Region Prediction for Autonomous STEM
Yuqing Huang ⋅ Henry Chan ⋅ ⋅ ⋅ Yuzi Liu
When More Domain Data Is Not Enough: Continual Pretraining for Protected-Peptide Solubility
Alexander A Lobo ⋅ Marc Saouda ⋅ Urvi Awasthi ⋅ Leonid Zhukov
Position: Agentic AI Scientists Are Not Built For Autonomous Scientific Discovery
Harshit Bisht ⋅ Vinay Kumar ⋅ Kevin Maik Jablonka ⋅ Mausam ⋅ N M Anoop Krishnan
Evidence-Gated Dynamic Campaign Control for Materials Discovery
Sissi Feng ⋅ Jia En Yee ⋅ ⋅ ⋅ Yang Bai ⋅ Zeqing Bao ⋅ REN ZEKUN
Investigating Composite Modeling in Multi-Objective Bayesian Optimization for Scientific Design
Ricky Ye ⋅ Sahas Goli ⋅ Muhammad Ali ⋅ Poompol Buathong ⋅ Peter Frazier
RetroMol: Knowledge Distillation of Energy-Based Retrosynthesis Models
Rudra Sondhi ⋅ Edwin Chacko ⋅ Rodrigo Vargas-Hernandez
ComMat: Complex Material Datasets and Benchmarks for Graph Machine Learning
Trung-Kien Nguyen ⋅ Alain Kadar ⋅ Han Zhang ⋅ Wenbing Wu ⋅ Ahmet E Emre ⋅ Yves J Ndje ⋅ Sharon Glotzer ⋅ Robert A Riggleman ⋅ Nicholas Kotov ⋅ Paul Bogdan
Physics-Guided Curriculum Learning for Nonlinear Mixture Modeling and Discovery
Mahyar Rajabi Kochi ⋅ Josh Goldman ⋅ Mohamad Moosavi
SprayBench: Benchmarking LLMs on Open-Ended Materials Reasoning in Additive Manufacturing
Stephen Price ⋅ Bryer C Sousa ⋅ Ronan Flynn ⋅ Kiran G Judd ⋅ Elke A. Rundensteiner ⋅ Danielle L Cote
Risk-Controlled DFT Selection for Machine-Learned Interatomic Potentials
Kun Ryu ⋅ Yeo Jin Jung ⋅ Ying S Meng ⋅ Claire Donnat
Self-Supervised Pretraining for Instrument-Robust Representations of Scattering Data
Darin Merchant ⋅ Nofit Segal ⋅ Miguel Steiner ⋅ Rafael Gomez-Bombarelli
MDGYM: Benchmarking AI Agents on Molecular Simulations
Vinay Kumar ⋅ Satyendra Rajput ⋅ Mausam ⋅ N M Anoop Krishnan
Bayesian Optimisation for Automated Nuclear Magnetic Resonance Shimming
Jashvir Rathore ⋅ Han Hao ⋅ Mikkel Jordahn ⋅ John Willes ⋅ Gary Tom ⋅ Jasper Snoek ⋅ Varinia Bernales ⋅ James Harrison ⋅ Alan Aspuru-Guzik
Chemical filters for ultra-high-throughput materials screening and generation
Kinga Mastej ⋅ ⋅ Hyunsoo Park ⋅ Anthony Onwuli ⋅ Masahiro Negishi ⋅ Aron Walsh
Representing Molecules in Their Physical Context through Molecular Dynamics
Fernando Javier Carmona Esteva ⋅ Mahyar Rajabi Kochi ⋅ Ella Miray Rajaonson ⋅ Benjamin Sanchez-Lengeling ⋅ Mohamad Moosavi
Simulation Based Inference for Multi-component Nanoparticle Scattering
Pranav Kakhandiki ⋅ Sean Gasiorowski ⋅ Samuel Klein ⋅ Anjani K Maurya ⋅ Christopher J Tassone
Generative Molecular Morphing for Flexible-Size Design via Unbalanced Optimal Transport
Malte Franke ⋅ Stefan P. Schmid ⋅ Žarko Ivković ⋅ Kjell Jorner ⋅ Andreas Krause
Ghost Atoms: Flexible Crystal Generation With Voronoi Tessellations
Konstantin Dubovskiy ⋅ Thomas Egg ⋅ Philipp Höllmer ⋅ Stefano Martiniani
MOF-VERIFY: A Failure-Aware Agentic Harness for MOF Hypothesis Verification
Donghyun Lee ⋅ Taehoon Lee ⋅ GeonHee Ahn ⋅ Jieun Kim ⋅ Jihyun Park ⋅ Suyeon Cho ⋅ Yoona Kim ⋅ Chaerim Shin ⋅ Hoi R Moon ⋅ Jonggeol Na ⋅ Sukho Hong ⋅ Jihwan OH ⋅ Soo Kyung Kim
What Do LLMs Use to Judge Synthesis Recipes? An Experimental Analysis on 240 Solid-State Syntheses
Derek van Tilborg ⋅ ⋅ Harry Sevi ⋅ ⋅ ⋅ Aikaterini Savvidou ⋅ ⋅ ⋅ Joonatan Laulainen
ED-CSP: Crystal Structure Prediction from Electron Diffraction
Germain Poloudenny ⋅ Yael Fregier ⋅ Arnaud Demortière
TAME: Element-wise Mixture-of-Experts Fusion for Reliable and Interpretable Molecular Property Prediction
Robert Schiller ⋅ Christoph Weisser ⋅ Klaus-Robert Müller ⋅ ⋅ Parastoo Semnani
TRACE: Adaptive Trust-Region Bayesian Optimization for Open-Ended Molecular Design
MADHAV MUTHYALA ⋅ Mahsa Askari ⋅ Farshud Sorourifar ⋅ Evan Zhou ⋅ Joseph A Gauthier ⋅ Joel Paulson
Structure-Adaptive Generative Atom Substitution
Changyoung Park ⋅ Minsub Um ⋅ Sehui Han
On the uncertainty in atomistic diffusion models
Jonas Vestergaard Jensen ⋅ François Cornet ⋅ Mikkel Jordahn ⋅ Michael Andersen ⋅ Mikkel Schmidt
Designing Ligated Nanoclusters with Flow Matching and Natural Language
Luca Schaufelberger ⋅ Aline Hartgers ⋅ Laura Mismetti ⋅ Rémi Schlama ⋅ Aman Govind Soni ⋅ Malte Franke ⋅ Edvin Fako ⋅ Marvin Alberts ⋅ Andreas Krause ⋅ Philippe Schwaller ⋅ Kjell Jorner
Which alloy composition, what process parameters? Inferring the recipe from optimized metallic microstructure and texture
Mahish Kumar Guru ⋅ Jan Bohlen ⋅ Louam lemjid ⋅ Marius Tacke ⋅ Roland Aydin ⋅ Noomane B Khalifa
Navigating Literature Retrieval in Material Space
Thomas M Pruyn ⋅ Mohamad Moosavi
Evaluating Conditioning of a Vision-Language Model for SEM Fractography
Tanisha Gnanasekaran ⋅ El Tayeb Bentria ⋅ Amine Haboub
Openclatura: An Open and Inspectable IUPAC Naming Tool for Molecular Discovery Workflows
Adrian Mirza ⋅ Kevin Maik Jablonka ⋅ Rostislav Fedorov
Does System Size Matter in Uncertainty Quantification for Machine Learning Interatomic Potentials?
Chayaphol Lortaraprasert ⋅ Nontawat Charoenphakdee ⋅ Wenwen Li ⋅ Yong-Bin Zhuang ⋅ Yuta Tsuboi
Learning Shared Crystal-Language Representations through Progressive Alignment
Xianrong Liu ⋅ David M Segura ⋅ Jeremy Goumaz ⋅ Philippe Schwaller ⋅ Tong Xie
Overcoming Diffusion Underestimation in Generative Molecular Dynamics of TiO2-SiO2 Membranes via Displacement-Weighted Fine-Tuning
Yuko Kinoshita ⋅ Meguru Yamazaki ⋅ Shintaro Izumi ⋅ Atsuki Inoue ⋅ Hiroshi KAWAGUCHI ⋅ Yasufumi Sakai
Riemannian Flow Models with Reinforcement Learning for Molecular Crystal Structure Prediction
Thomas Egg ⋅ Harry Sullivan ⋅ Maya M Martirossyan ⋅ Philipp Höllmer ⋅ Cheng Zeng ⋅ Adrian Roitberg ⋅ Mingjie Liu ⋅ Richard Hennig ⋅ Sapna Sarupria ⋅ Ellad Tadmor ⋅ Stefano Martiniani
Extending Phase-Diagram Screening for Silicon Metallurgy: a Compact Pipeline Co-designed with a Ferroalloys Manufacturer
Eduardo Abenza Severa ⋅ David Garcia Valcarce ⋅ Ana R Bernal ⋅ César A Garrido ⋅ Álvaro C Santiago ⋅ MARIA CARMEN ASENSIO ⋅ Roberto Gómez-Espinosa Martín
Accelerating Materials Discovery With Active Thermodynamic Surface Shape Mapping
Andrew Tipping ⋅ Robert Huggins ⋅ Ray Yang ⋅ Robert B Wexler ⋅ Roman Garnett
Curated Knowledge is the Critical Path to an AI Co-Scientist for Materials Discovery
Liana English ⋅ Guangchi Lee ⋅ Tatiana Kuznetsova ⋅ Runtian Gao ⋅ Sohae Kim ⋅ Ye Li ⋅ Nico Mohr ⋅ Ross Fu ⋅ Julian Burschka
SIGMol: Enabling Molecular Design with Flow Map Chemical Language Models
Steven Dunne ⋅ Sebastian Ibarraran ⋅ Frank Hu
Ferrogen: Generative Pipeline for Guided Search of Novel Ferroelectric Material for Logic and Memory
Yuan Sheng Fang ⋅ Dmitri E Nikonov ⋅ Ikenna Odinaka ⋅ Alan Kalitsov ⋅ Roza Kotlyar ⋅ Arnab Kabiraj ⋅ Benjamin W Chen ⋅ Shundan Xiao ⋅ Brian Demsky ⋅ Chryston B Meng ⋅ Chang Wei Kang ⋅ Teck L Tan ⋅ Zhang Jia ⋅ Jin Hongmei ⋅ Debo Olaosebikan ⋅ Sasikanth Manipatruni ⋅ Amrita Mathuriya
OMatG-flash: An All-Atom Flow Map with Reinforce Adjoint Matching for Scalable Materials Discovery
Thomas Egg ⋅ Harry Sullivan ⋅ Ellad Tadmor ⋅ Stefano Martiniani
DynaCrys: Crystal Generation with Dynamic Space-Group Diffusion
Zhuotao Jin ⋅ Xiaoyun Wang ⋅ Nicholas Brawand ⋅ Roman Zubatyuk ⋅ Atul Thakur ⋅ Eric Qu ⋅ Boris Kozinsky ⋅ Justin Smith
Does Geometry Matter? Comparing Fingerprint, Graph, and 3D Pretraining for Molecular Property Prediction
Hossein Zaremehrjerdi ⋅ Zachary T gardner ⋅ Rebekah Duke ⋅ Marjan Saadati ⋅ Chad Risko ⋅ Baskar Ganapathysubramanian
Towards a General-Purpose Model for the Chemistry Discovery Workflow
Laura Mismetti ⋅ Mariana Alves ⋅ Carlo Baldassari ⋅ Rhyan Barrett ⋅ Sarah de Ruiter ⋅ Serafina Di Gioia ⋅ Mara Graziani ⋅ Flavia Iovane ⋅ Anna Kelmanson ⋅ Rémi Schlama ⋅ Federico Zipoli ⋅ Uros Zivanovic ⋅ Andreas Krause ⋅ Rui Moreira ⋅ Cecilia M Rodrigues ⋅ Philippe Schwaller ⋅ Tiago Rodrigues ⋅ Teodoro Laino ⋅ Jannis Born ⋅ Marvin Alberts
Towards Agentic AI for Homogeneous Catalyst Design
Miquel Àngel Puigdomènech ⋅ Sarina Kopf ⋅ Philippe Schwaller
Attributing MLIP Force Predictions to Atom Groups via Model-Deviation-Gated Deletion
Meguru Yamazaki ⋅ Yuta Yoshimoto ⋅ Naoki Matsumura ⋅ Hong Gao ⋅ ⋅ Yasufumi Sakai
\texttt{UMA-DOS}: Transfer Learning from Pretrained Atomistic Models for Density of States Prediction
Klea Ziu Ziu ⋅ Ayala V Cohen ⋅ Yusei Ito ⋅ Aidar Alimbayev ⋅ Leeor Kronik ⋅ Martin Takac
Multi-Objective Generative Discovery of Liquid Organic Hydrogen Carriers
Seoyeon Kim ⋅ Jeongwoo Kwon ⋅ Hyunwoo Yook ⋅ Min Kwon ⋅ Jeong Han
Higher-Order Materials Synthesis: From Provenance Completion to Resource-Constrained Planning
Indra Priyadarsini S ⋅ Anna P Carrieri ⋅ Sina Klampt ⋅ Seiji Takeda ⋅ Lisa Hamada ⋅ Onur Boyar ⋅ Akihiro Kosugi
Combining Physical and Retrieved Empirical Priors for Solid-State Synthesis Condition Prediction
Woojin Bae ⋅ Hyunsung Jang ⋅ Jaewon Bae ⋅ Chanyoung Park
Steering Flexible-Size Molecular Generation\\via RL on Trans-Dimensional Flows
Adrien Goldszal ⋅ Malte Franke ⋅ Andreas Krause
MatHarness: Towards Long-Horizon Open-ended AutoResearch for Computational Materials Science
Yanlin Fei ⋅ Li Lei ⋅ Shaolong Chen ⋅ Liu Nazhou ⋅ Xinmiao Yu ⋅ Madalina Ciobanu ⋅ Navan P Singh ⋅ Qingqing Mao ⋅ Ritankar Das
Constrained Multiphysics Inverse Design of Two-Phase Composites with Differentiable Surrogates
Amit Subrahmanya ⋅ Vishwas Rao ⋅ Michel Schanen ⋅ Fabio Sozio ⋅ Linxi G Li ⋅ Iulian Grindeanu ⋅ Selma Wanna ⋅ Aleksandra Pachalieva ⋅ Mihai Anitescu ⋅
When Do Compact Knowledge Graphs Suffice for Battery-Materials Hypothesis Generation?
Shashwat Sourav ⋅ Viktoriia Baibakova ⋅ Sanjay Das ⋅ Ran Elgedawy ⋅ Emily Herron ⋅ Tirthankar Ghosal
Choosing the Right Representations: Task-Aware Fusion for Multimodal Materials Language Models
Huu Binh Ta ⋅ Alex Morehead ⋅ N. Benjamin Erichson ⋅ Ferdinando Fioretto ⋅ Sandeep Madireddy
AMAM-128: A Segmentation Benchmark for Annotated Metallic Alloy Microstructures
Inbal Cohen ⋅ Idan Z Friedberg ⋅ Yael Templeman ⋅ Ofer Beeri ⋅ Julien Robitaille ⋅ Francis Quintal Lauzon ⋅ Shai Avidan ⋅ Gal Oren
A Three-Stage, Expert-in-the-Loop AI Pipeline for the Discovery of a Cobalt- and Nickel-Free Rock-Salt Li-ion Cathode
Eduardo Abenza Severa ⋅ César A Garrido ⋅ Joao Fonseca ⋅ MARIA CARMEN ASENSIO ⋅ Roberto Gómez-Espinosa Martín
DFT-Agent Bench: What Agent Engineering Buys, and What It Does Not, for Autonomous DFT
Shijie Liu ⋅ Jin Yang ⋅ Weilin Wan ⋅ Jingtao Han ⋅ Jia LI ⋅ Tianqi Deng
Curriculum, Corpus, or RL? Matched-Budget Training Levers for LLM-Driven Crystal Structure Generation with Qwen
Shehroz Ahmad Shoaib ⋅ Burhan SaifAddin ⋅ Trupti Mohanty ⋅ Taylor Sparks
Resonance: From Teacher to Self-Distillation in LLMs for Reaction Prediction
Anagha Aneesh ⋅ Sebastian Ibarraran ⋅ Frank Hu ⋅ Jason Liu ⋅ Grant Rotskoff
Opening Remarks
Mara Schilling-Wilhelmi ⋅ N M Anoop Krishnan ⋅ Vijay K Narasimhan ⋅ Stefano Martiniani ⋅ Santiago Miret