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Workshop Sat, Dec 6, 2025 • 8:00 AM – 5:00 PM PST

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
A Physics-Informed Neural Network Approach to the Point Defect Model for Electrochemical Oxide Film Growth
Conrard Giresse Tetsassi Feugmo ⋅ Mohid Farooqi ⋅ Toby McConville
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
Efficient Nudged Elastic Band Method using Neural Network Bayesian Algorithm Execution
Pranav Kakhandiki ⋅ Daniel Ratner ⋅ Sean Gasiorowski
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
An Effective Machine Learning Frame for Materials Discovery Structured by a Chemical Concept
Yuanhui Sun ⋅ Austin Ellis ⋅ xin chen ⋅ Maosheng Miao
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