ENEOS Accelerates AI-Driven Materials Discovery of Immersion Cooling Fluids and Novel Catalysts Using NVIDIA ALCHEMI
- ENEOS Holdings
- Sustainability
ENEOS Holdings, Inc. (hereinafter "ENEOS HD") today announced that it has implemented AI-driven chemistry and materials discovery platform, NVIDIA ALCHEMI, to accelerate identification and optimization of next‑generation immersion cooling fluids*1 and oxygen evolution reaction (OER) catalysts. Technical articles were released in an NVIDIA corporate and technical blogs on November 18.
ENEOS carried out large-scale virtual screenings for two use cases leveraging NVIDIA ALCHEMI, a platform that accelerates chemistry-specific computational workloads. This approach allows for more efficient simulations and more effective chemical representations of formulations using AI, compared to traditional methods. For immersion cooling fluids aimed at data center thermal management, the workflow screened on the order of ten million molecular candidates against dielectric and thermal properties and identified approximately 1,000 molecules that met or exceeded the target performance envelope for further experimental evaluation. For oxygen evolution reaction (OER) catalyst discovery seeking low-cost alternatives to iridium oxide, the computational funnel evaluated candidate spaces approaching 100 million material hypotheses and produced approximately 1,000 promising catalyst compositions for prioritized synthesis and testing.
These results reflect an overall reduction in the discovery timeline, from a process that historically required years to be completed in months with accelerated simulation, machine learning interatomic potentials (MLIPs), and automated workflow orchestration. Specifically, ENEOS HD led the design of the screening objectives and the selection criteria that translated application-level requirements - such as thermal, dielectric properties and catalytic activity - into computationally tractable metrics. This domain-driven orchestration allowed the team to focus computational and validation resources on candidates most likely to deliver real-world performance. By leveraging NVIDIA ALCHEMI, ENEOS accelerated calculations of Matlantis's core technology, PreFerred Potential (PFP), by an order of magnitude -- that is, several tens of times faster.
ENEOS strives to utilize AI further to improve industrial R&D processes and enhance both efficiency and sustainability.
*1 Announced on March 31, 2025 "ENEOS to Accelerate AI-Driven Discovery and Optimization of New Lubricants and Immersion Cooling Fluids with NVIDIA ALCHEMI and PFCC MatlantisTM"
Leaders' quotes
Yuichiro Fujiyama, Senior Vice President, CTO, ENEOS Holdings, Inc.
As CTO, I welcome this breakthrough enabled by NVIDIA ALCHEMI and ENEOS Group's proprietary technologies. We look forward to further accelerating innovation and translating these advances into commercial solutions that contribute to a more sustainable future.
Dion Harris, Senior Director, HPC and AI Infrastructure Solutions, NVIDIA
By harnessing the scale and precision of NVIDIA ALCHEMI, ENEOS is pioneering an AI‑driven approach to accelerate materials innovation--from immersion cooling fluids to next‑generation catalysts. This collaboration showcases how domain‑specific AI on accelerated computing can dramatically shorten the path from scientific idea to industrial impact.
Presentation details
Place: NVIDIA Booth Theater Talk, SuperComputing2025
Date: November 18, from 12:30 pm CT - 1:00 pm CT
Title: Harnessing Unprecedented Computational Efficiency for Novel Materials Discovery with NVIDIA ALCHEMI
Presenters: Hiroyuki Tsujimoto, Yoichiro Kawami, Kentaro Yomogita and Masanao Goto
AI Innovation Department, ENEOS Holdings, Inc.
NVIDIA blog references
NVIDIA Accelerated Computing Enables Scientific Breakthroughs for Materials Discovery
Faster Chemistry and Materials Discovery with AI-Powered Simulations Using NVIDIA ALCHEMI
About immersion cooling fluids
Immersion cooling directly cools all components of a server by immersing them in a non-conductive cooling fluid. Compared to conventional air cooling, this system is significantly more energy-efficient - it enhances processor performance. ENEOS markets single-phase immersion cooling fluids under the ENEOS IX series, which comply with environmental regulations and provide long-lasting performance.
About Oxygen Evolution Reaction (OER) Catalyst
OER catalysts are materials that accelerate the oxygen evolution reaction during water splitting for hydrogen production. When electricity is applied to water, it separates into Hydrogen and Oxygen, but this process is normally very slow. OER catalysts make this reaction happen faster and with less energy. These catalysts are essential for efficient hydrogen production from water using renewable energy sources. Clean hydrogen produced with OER catalysts can be used as fuel for vehicles, energy storage, or converted back to electricity when needed.
About MatlantisTM
Jointly developed by Preferred Networks, Inc. and ENEOS, Matlantis is a universal atomistic simulator that supports large-scale material discovery by reproducing new materials' behavior at an atomic level on the computer. PFN and ENEOS have incorporated a deep learning model into a conventional physical simulator to increase the simulation speed by tens of thousands of times and to support a wide variety of materials. Matlantis was launched in July 2021 as a cloud-based software-as-a-service by Matlantis Corporation, a company jointly invested by PFN, ENEOS and Mitsubishi Corporation. Matlantis is utilized by over 150 companies and academic institutions as of October 2025 for discovering various materials including catalysts, batteries, semiconductors, alloys, lubricants, ceramics and chemicals. For more information, please visit: Matlantis | AI simulator for predicting atomic-level phenomena