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Workshop Sat, Dec 6, 2025 • 8:00 AM – 5:00 PM PST Upper Level Room 29A-D

AI4Mat-NeurIPS-2025: NeurIPS 2025 Workshop on AI for Accelerated Materials Design

Santiago Miret · ALEXANDRE DUVAL · Rocío Mercado · Emily Jin · N M Anoop Krishnan · Kevin Maik Jablonka · Marta Skreta · Stefano Martiniani
Project Page [ OpenReview] 

Abstract

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Schedule

Timezone: America/Los_Angeles
8:10 AM
Opening Remarks
Santiago Miret · ALEXANDRE DUVAL · Rocío Mercado · Emily Jin · N M Anoop Krishnan · Kevin Maik Jablonka · Marta Skreta · Stefano Martiniani
9:10 AM
Coffee Break
9:45 AM
The Loss Landscape of XRD-Based Structure Optimization Is Too Rough for Gradient Descent
Nofit Segal · Akshay Subramanian · Mingda Li · Benjamin K Miller · Rafael Gomez-Bombarelli
10:03 AM
MetaGen: A DSL, Database, and Benchmark for VLM-Assisted Metamaterial Generation
Liane Makatura · Benjamin Jones · Siyuan Bian · Wojciech Matusik
10:21 AM
Preference Learning from Physics-Based Feedback: Tuning Language Models to Design BCC/B2 Superalloys
Satanu Ghosh · Collin Holgate · Neal Brodnik · Doug Downey · Samantha Daly · Tresa Pollock · Samuel Carton
10:39 AM
LeMat-GenBench: Bridging the gap between crystal generation and materials discovery
ALEXANDRE DUVAL · SIDDHARTH BETALA · Samuel Gleason · Andy Xu · Georgia Channing · Daniel Levy · Ali Ramlaoui · Clémentine Fourrier · Chaitanya K. Joshi · Nikita Kazeev · Oumar Kaba · Félix Therrien · Alex Hernandez-Garcia · Rocío Mercado · N M Anoop Krishnan
10:57 AM
SAM-EM: Real-Time Segmentation for Automated Liquid Phase Transmission Electron Microscopy
Alexander Wang · Max Xu · Risha Goel · Zain Shabeeb · Isabel Panicker · Vida Jamali
12:00 PM
Poster Session
2:20 PM
AutoChemSchematic AI: Agentic Physics-Aware Automation for Chemical Manufacturing Scale-Up
Sagar Srinivas Sakhinana · Shivam Gupta · Venkataramana Runkana
2:30 PM
Language Models Enable Data-Augmented Inorganic Materials Synthesis Planning
Thorben Prein · Elton Pan · Janik Jehkul · Steffen Weinmann · Elsa Olivetti · Jennifer Rupp
2:50 PM
Inverse Design of Novel Superconductors via Guided Diffusion
Pawan Prakash · Jason Gibson · Zhongwei Li · Gabriele Di Gianluca · Juan Esquivel · Eric Fuemmeler · Benjamin Geisler · Adrian Roitberg · Ellad Tadmor · Mingjie Liu · Stefano Martiniani · Gregory Stewart · James Hamlin · Peter Hirschfeld · Richard Hennig
3:00 PM
Coffee Break
4:10 PM
GAP: Guided Diffusion for A Priori Transition State Sampling
Hyukjun Lim · Soojung Yang · Lucas Pinede · Miguel Steiner · Yuanqi Du · Rafael Gomez-Bombarelli
4:40 PM
A Generative Diffusion Model for Amorphous Materials
Kai Yang · Daniel Schwalbe-Koda
4:50 PM
Closing Remarks
Santiago Miret · ALEXANDRE DUVAL · Rocío Mercado · Emily Jin · N M Anoop Krishnan · Kevin Maik Jablonka · Marta Skreta · Stefano Martiniani
Adapting General-Purpose Foundation Models for X-ray Ptychography in Low-Data Regimes
Robinson Umeike · Neil Getty · Xiangyu Yin · Yi Jiang
Catalyst GFlowNet for electrocatalyst design: A hydrogen evolution reaction case study
Lena Podina · Alex Hernandez-Garcia · Christina Humer · ALEXANDRE DUVAL · Victor Schmidt · Ali Ramlaoui · Shahana Chatterjee · Yoshua Bengio · David Rolnick · Félix Therrien
Q-CatNet: Leveraging Quantum and Graph Features for Catalyst Simulation and Discovery
Ericsson Chenebuah · Michel Nganbe · Linhao Liu · Alain Tchagang
Interoperable Natural Language Interfaces for Self-Driving Labs via Model Context Protocol
Wenyu Zhang · Maria Politi · Rama El-khawaldeh · Jason Hein
MLIPAudit: A benchmarking tool for Machine Learned Interatomic Potentials
Leon Wehrhan · Lucien Walewski · Marie Bluntzer · Heloise Chomet · Christoph Brunken · Jules Tilly · Silvia Acosta-Gutierrez
A Generative Diffusion Model for Amorphous Materials
Kai Yang · Daniel Schwalbe-Koda
Multiscale and Multi-Timestep Switching of Multiple Machine Learning Force Fields for Artificial Intelligence-Driven Materials Simulations
Ryuya Kanda · Meguru Yamazaki · Yuta Yoshimoto · Shintaro Izumi · Atsuki Inoue · Hiroshi KAWAGUCHI · Yasufumi Sakai
Additive Cook’s Distance Guided Training Set Reduction for Generalizable Foundation Models of Interatomic Potentials
Ilgar Baghishov · Ravan Khidirov · Jan Janssen · Danny Perez · Graeme Henkelman
One Small Step with Fingerprints, One Giant Leap for De Novo Molecule Generation from Mass Spectra
Neng Kai Nigel Neo · Jing Lim · Ngoui Preston · Koh Serene · Bingquan Shen
Integrating Experimental Expertise with Adaptive Bayesian Optimization for Perovskite Synthesis
Linhao Liu · Michel Nganbe · Ericsson Chenebuah · Alain Tchagang
Inverse Design of Novel Superconductors via Guided Diffusion
Pawan Prakash · Jason Gibson · Zhongwei Li · Gabriele Di Gianluca · Juan Esquivel · Eric Fuemmeler · Benjamin Geisler · Adrian Roitberg · Ellad Tadmor · Mingjie Liu · Stefano Martiniani · Gregory Stewart · James Hamlin · Peter Hirschfeld · Richard Hennig
Enabling Accurate and Interpretable Property Prediction with TDiMS in Large Molecules
Lisa Hamada · Akihiro Kishimoto · Junta Fuchiwaki · Kohei Miyaguchi · Hirose Masataka · Indra Priyadarsini S · Seiji Takeda · Sina Klampt · Takao Moriyama
Reciprocal Space Attention for Learning Long-Range Interactions
Hariharan Ramasubramanian · Alvaro Vazquez-Mayagoitia · Ganesh Sivaraman · Atul Thakur
Benchmarking LLMs for atomic-level geometric manipulation in crystals
Taoyuze Lv · Alexander Chen · Fengyu Xie · Jeffrey Meng · Yingheng Wang · Bram Hoex · Zhicheng Zhong · Tong Xie
LeMat-Traj: A Scalable and Unified Dataset of Materials Trajectories for Atomistic Modeling
Ali Ramlaoui · Martin Siron · Inel DJAFAR · Joseph Musielewicz · Amandine Rossello · Victor Schmidt · ALEXANDRE DUVAL
Fine-Tuning Vision-Language Models for Multimodal Polymer Property Prediction
An Vuong · Minh-Hao Van · Prateek Verma · Chen Zhao · Xintao Wu
Beyond Scaling: Chemical Intuition as Emergent Ability of Universal Machine Learning Interatomic Potentials
Shinnosuke Hattori · Kohei Shimamura · Ken-ichi Nomura · Aiichiro Nakano · Rajiv Kalia · Priya Vashishta
Comparative analysis of model-agnostic explanation methods in materials science
Anna Przybyłowska · Joanna Neubauer · Monika Sztuder · Witold Taisner · Dariusz Brzezinski
Scaler Transfer: A Simple and Data-efficient Simulation-to-Real Transfer Scheme for Materials
YUTA YAHAGI · Kiichi Obuchi · Fumihiko Kosaka · Kota Matsui
TopoMole: Topological Message Passing Meets Hyperedge Messages
Pablo Martínez Crespo · Robert Jordan · Marisa Gliege · Santiago Miret · Vijay Narasimhan · Rocío Mercado
Emergent Pose-Invariance in 3D Molecular Representations via Multimodal Learning
Eduardo Soares · Victor Yukio Shirasuna · Emilio Vital Brazil · Dmitry Zubarev · Enzo de Oliveira · Caio Gama · Daniel de Briquez
Semi-Supervised Learning for Molecular Graphs via Ensemble Consensus
Rasmus Tirsgaard · Laurits Fredsgaard Larsen · Marisa Wodrich · Mikkel Jordahn · Mikkel Schmidt
PolyCG-Base: A Foundation Model for Universal, State-Aware Coarse-Graining of Linear Polymers
Khartik Uppalapati · Bora Yimenicioglu · Shakeel Abdulkareem
Machine Learning Interatomic Potentials: library for efficient training, model development and simulation of molecular systems
Christoph Brunken · Olivier Peltre · Heloise Chomet · Lucien Walewski · Manus McAuliffe · Valentin Heyraud · Solal Attias · Martin Maarand · Yessine Khanfir · Edan Toledo · Fabio Falcioni · Marie Bluntzer · Silvia Acosta-Gutierrez · Jules Tilly
XDIP: A Curated X-ray Absorption Spectrum Dataset for Iron-Containing Proteins
Yufeng Wang · Peiyao Wang · Lu Wei · Emerita Rengifo · Dali Yang · Lu Ma · Yuewei Lin · Qun Liu · Haibin Ling
Physics-Constrained Diffusion for Lightweight Composite Material Design
Hangwei Qian · Yang He · Bingjin Chen · Mohit Sharma · Ivor Tsang
CompGen: A Conditional Generation Framework for Inverse Composition Design of Catalytic Surfaces
Shuizhou Chen · Chenghan Sun · ZhiyuanLiu · Andi Han · Ichigaku Takigawa · Quan QIAN
SAM-EM: Real-Time Segmentation for Automated Liquid Phase Transmission Electron Microscopy
Alexander Wang · Max Xu · Risha Goel · Zain Shabeeb · Isabel Panicker · Vida Jamali
Benchmarking knowledge transfer methods in de novo materials discovery
Witold Taisner · Anna Przybyłowska · Dariusz Brzezinski
An exploration of dataset bias in single-step retrosynthesis prediction
Sara Tanovic · Ewa Wieczorek · Fernanda Duarte
Concept-based Steering of Large Language Models for Conditional Molecular Generation
Jeremy Qin · Rushil Gupta · Boris Knyazev · Yan Zhang · Glen Berseth · Bang Liu
Accelerating Material Discovery for Metal Organic Frameworks using Large Language Models
Sultan Alrowili · MATHAN KUMAR ESWARAN · Shantanu Godbole
Coupling Language Models with Physics-based Simulation for Synthesis of Inorganic Materials
Edward Staley · Tom Arbaugh · Michael Pekala · Alexander New · Christopher Stiles · Nam Le · Gregory Bassen · Wyatt Bunstine · Tyrel McQueen
AMDEN: Amorphous Materials DEnoising Network
Jonas A. Finkler · Yan Lin · Morten Smedskjaer · Tao Du · Jilin Hu
NaviDiv: A Comprehensive Tool for Monitoring Chemical Diversity in Generative Molecular Design
Mohammed Azzouzi · Thanapat Worakul · Clémence Corminboeuf
A Chemically Grounded Evaluation Framework for Generative Models in Materials Discovery
Elohan Veillon · Astrid Klipfel · Adlane Sayede · Zied Bouraoui
Accelerated Discovery of High-Performance Polyamines for Solid-State Direct CO$_2$ Capture via Efficient Simulations and Bayesian Optimization
Junhe Chen · A N M Nafiz Abeer · Alif Bin Abdul Qayyum · Zhihao Feng · Hyun-Myung Woo · Byung-Jun Yoon · Seung Soon Jang
LeMat-GenBench: Bridging the gap between crystal generation and materials discovery
ALEXANDRE DUVAL · SIDDHARTH BETALA · Samuel Gleason · Andy Xu · Georgia Channing · Daniel Levy · Ali Ramlaoui · Clémentine Fourrier · Chaitanya K. Joshi · Nikita Kazeev · Oumar Kaba · Félix Therrien · Alex Hernandez-Garcia · Rocío Mercado · N M Anoop Krishnan
Language Models Enable Data-Augmented Inorganic Materials Synthesis Planning
Thorben Prein · Elton Pan · Janik Jehkul · Steffen Weinmann · Elsa Olivetti · Jennifer Rupp
PolyBind: Effectively Combining Datasets Indexed in Different Representations of Polymers
Sreekanth Kunchapu · Adrian Mirza · Kevin Maik Jablonka
MetaGen: A DSL, Database, and Benchmark for VLM-Assisted Metamaterial Generation
Liane Makatura · Benjamin Jones · Siyuan Bian · Wojciech Matusik
A Synthesizability-Guided Pipeline for Materials Discovery
Thorben Prein · Willis O'Leary · Aikaterini Savvidou · Elchaïma Bourneix · Joonatan Laulainen
Efficient Universal Potential Distillation with Pre-trained Students in LightPFP
Wenwen Li · Nontawat Charoenphakdee · Yong-Bin Zhuang · Yuta Tsuboi · Ryuhei Okuno · So Takamoto
Evaluating Diffusion-Based Super-Resolution for Trustworthy Quantitative Metallography
Boaz Meivar · Inbal Cohen · Ofer Beeri · Shai Avidan · Gal Oren
LeMat-Synth: a multi-modal toolbox to curate broad synthesis procedure databases from scientific literature
Magdalena Lederbauer · SIDDHARTH BETALA · Xiyao LI · Ayush Jain · Mohammed Sehaba · Georgia Channing · Grégoire Germain · Anamaria Leonescu · Faris Flaifil · Alfonso Amayuelas · Alexandre Nozadze · Stefan P. Schmid · Mohd Zaki · Sudheesh Kumar Ethirajan · Elton Pan · Mathilde Franckel · ALEXANDRE DUVAL · N M Anoop Krishnan · Samuel Gleason
3DGrid-LLM: Token-Level Fusion of Language and 3D Grids for Chemical Multimodal Generation
Eduardo Soares · Emilio Vital Brazil · Victor Yukio Shirasuna · Henrique de Morais Porto · Enzo de Oliveira · Caio Gama · Daniel de Briquez · Sandro Fiorini · Marcelo dos Santos · Nathaniel Park · Dmitry Zubarev
GO-Diff: Data-free and amortized global structure optimization
Nikolaj Rønne · Tejs Vegge · Arghya Bhowmik
Direct Computation of Viscosity from Differentiable Atomistic Simulations
Rayan Chatterjee · Srikanth Sastry · N M Anoop Krishnan
Continuous Uniqueness and Novelty Metrics for Generative Modeling of Inorganic Crystals
Masahiro Negishi · Hyunsoo Park · Kinga Mastej · Aron Walsh
CHEMSETS: How Capable Are Chemistry LLMs?
Christoph Bartmann · Mykyta Ielanskyi · Johannes Schimunek · Philipp Seidl · Günter Klambauer · Sohvi Luukkonen
Constrained Diffusion for Accelerated Structure Relaxation of Inorganic Solids with Point Defects
Jingyi Cui · Jacob K Christopher · Ankita Biswas · Prasanna Balachandran · Ferdinando Fioretto
Differentiable, model-agnostic free energy calculation
Thomas Swinburne · Mihai-Cosmin Marinica · Clovis Lapointe
MGB: The Material Generation Benchmark
Liang Yan · Beom Seok Kang · Maurice Hanisch · Jian Ma · Animashree Anandkumar
CLIFF: Continual Learning for Incremental Flake Features in 2D Material Identification
Sankalp Pandey · XUAN BAC NGUYEN · Nicholas Borys · Hugh Churchill · Khoa Luu
Training a Foundation Model for Materials on a Budget
Teddy Koker · Mit Kotak · Tess Smidt
Closed-loop, machine learning–driven optimization of reactor yields in reactive carbon electrolyzers
Abhishek Soni · Siwei Ma · Andrew Jewlal · Mehrdad Mokhtari · Ribwar Ahmadi · Daniel Lin · Karry Ocean · Giuseppe Crescenzo · Kevan Dettelbach · Nada Nasr · Curtis Berlinguette
Scalable Low-Energy Molecular Conformer Generation with Quantum Mechanical Accuracy
Filipp Nikitin · Dylan Anstine · Saee Paliwal · Olexandr Isayev
Surrogate Modeling for the Design of Optimal Lattice Structures using Tensor Completion
Shaan Pakala · Aldair Gongora · Brian Giera · Vagelis Papalexakis
Towards Dynamic Benchmarks for Autonomous Materials Discovery
Shreshth Malik · Tiarnan Doherty · Panagiotis Tigas · Muhammed Razzak · Aron Walsh · Yarin Gal
LLM Agents for Knowledge Discovery in Atomic Layer Processing
Andreas Werbrouck · Marshall Lindsay · Matthew Maschmann · Matthias Young
The Loss Landscape of XRD-Based Structure Optimization Is Too Rough for Gradient Descent
Nofit Segal · Akshay Subramanian · Mingda Li · Benjamin K Miller · Rafael Gomez-Bombarelli
Accelerated Inorganic Materials Design with Generative AI Agents
Izumi Takahara · Teruyasu Mizoguchi · Bang Liu
Task Alignment Outweighs Framework Choice in Scientific LLM Agents
Nawaf Alampara · Martiño Ríos-García · Chandan Gupta · Sajid Mannan · Santiago Miret · N M Anoop Krishnan · Kevin Maik Jablonka
GAP: Guided Diffusion for A Priori Transition State Sampling
Hyukjun Lim · Soojung Yang · Lucas Pinede · Miguel Steiner · Yuanqi Du · Rafael Gomez-Bombarelli
Foundation Models Enabling Multi-Scale Battery Materials Discovery: From Molecules To Devices
Vidushi Sharma · Maxwell Giammona · Andy Tek · Murtaza Zohair · Nathaniel Park · Tim Erdmann · Eduardo Soares · Linda Sundberg · Khanh Nguyen · Young-Hye Na · Emilio Vital Brazil
Generalizable Prediction of Mixture Etching Rates Using Graph Neural Networks
Tatiana Boura · Eneri Boniakou · Alex Kondi · Vassilis Constantoudis · George Kokkoris
GEOM-Drugs Revisited: Toward More Chemically Accurate Benchmarks for 3D Molecule Generation
Filipp Nikitin · Ian Dunn · David Koes · Olexandr Isayev
AutoChemSchematic AI: Agentic Physics-Aware Automation for Chemical Manufacturing Scale-Up
Sagar Srinivas Sakhinana · Shivam Gupta · Venkataramana Runkana
ML-Driven Discovery of Metastable States
Yu Zhang · Guanzhi Li · Minkyung Han · Sean Gasiorowski · Daniel Ratner · Chunjing Jia · Yu Lin
Language Model Enabled Structure Prediction from Infrared Spectra of Mixtures
Marvin Alberts · Filippo Ficarra · Teodoro Laino
Cross Modal Predictive architecture for Material Property prediction
Abhiroop Bhattacharya · Sylvain G.Cloutier
Pharmacophore-Guided Generative Design of Novel Drug-Like Molecules
Ekaterina Podplutova · Anastasia Vepreva · Olga Konovalova · Vladimir Vinogradov · Dmitrii Shkil · Andrei Dmitrenko
Preference Learning from Physics-Based Feedback: Tuning Language Models to Design BCC/B2 Superalloys
Satanu Ghosh · Collin Holgate · Neal Brodnik · Doug Downey · Samantha Daly · Tresa Pollock · Samuel Carton
Universally Converging Representations of Matter Across Scientific Foundation Models
Sathya Edamadaka · Soojung Yang · Rafael Gomez-Bombarelli
STR-Bamba: Multimodal Molecular Textual Representation Encoder-Decoder Foundation Model
Victor Yukio Shirasuna · Emilio Vital Brazil · Eduardo Soares · Nathaniel Park · Dmitry Zubarev · Vidushi Sharma · Indra Priyadarsini S · Caio Gama · Enzo de Oliveira
Graph Neural Network Guided Selection of Functional Polymers for Charge Transfer Doping of 2D Materials
Fabia Athena · Tara Peña · Kalee Rozylowicz · Anh Tuan Hoang · Andrew Mannix · H.-S. Philip Wong · Eric Pop · Alberto Salleo
Benchmarking Agentic Systems in Automated Scientific Information Extraction with ChemX
Anastasia Vepreva · Julia Razlivina · Mariia Eremeyeva · Nina Gubina · Anastasia Orlova · Aleksei Dmitrenko · Kapranova Xenia · Susan Jyakhwo · Nikita Vasilev · Arsen Sarkisyan · Ivan Chernyshov · Vladimir Vinogradov · Andrei Dmitrenko
Diversity-driven training of machine-learned force fields
Maitreyee Sharma Priyadarshini · Connor Ganley
Factorial Data-Driven Inverse Design of Granular Hydrogels for Targeted Therapeutic Release
Yasha Saxena · Po-An Lin · Jay Shah · Tracy Asamoah · Arthi Jayaraman · Gaurav Arya · Tatiana Segura
Solar-GECO: Perovskite Solar Cell Property Prediction with Geometric-Aware Co-Attention
Lucas li · Jean-Baptiste Puel · Florence Carton · Dounya Barrit · Jhony H. Giraldo
Training speedups via batching for geometric learning: an analysis of static and dynamic algorithms
Daniel T. Speckhard · Tim Bechtel · Sebastian Kehl · Jonathan Godwin · Claudia Draxl
AI-Guided Design and Discovery of Silicon-Based Anode Materials for Lithium-Ion Batteries
David Garcia Valcarce · Eduardo Abenza Severa · Roberto Gómez-Espinosa Martín