Seonghwan Kim

Soyoung An, Kyunghoon Bae, Eunbi Choi et al.

We introduce EXAONE 3.0 instruction-tuned language model, the first open model in the family of Large Language Models (LLMs) developed by LG AI Research. Among different model sizes, we publicly release the 7.8B instruction-tuned model to promote open research and innovations. Through extensive evaluations across a wide range of public and in-house benchmarks, EXAONE 3.0 demonstrates highly competitive real-world performance with instruction-following capability against other state-of-the-art open models of similar size. Our comparative analysis shows that EXAONE 3.0 excels particularly in Korean, while achieving compelling performance across general tasks and complex reasoning. With its strong real-world effectiveness and bilingual proficiency, we hope that EXAONE keeps contributing to advancements in Expert AI. Our EXAONE 3.0 instruction-tuned model is available at https://huggingface.co/LGAI-EXAONE/EXAONE-3.0-7.8B-Instruct.

Seonghwan Kim, Jeheon Woo, Woo Youn Kim

The exploration of transition state (TS) geometries is crucial for elucidating chemical reaction mechanisms and modeling their kinetics. Recently, machine learning (ML) models have shown remarkable performance for prediction of TS geometries. However, they require 3D conformations of reactants and products often with their appropriate orientations as input, which demands substantial efforts and computational cost. Here, we propose a generative approach based on the stochastic diffusion method, namely TSDiff, for prediction of TS geometries just from 2D molecular graphs. TSDiff outperformed the existing ML models with 3D geometries in terms of both accuracy and efficiency. Moreover, it enables to sample various TS conformations, because it learned the distribution of TS geometries for diverse reactions in training. Thus, TSDiff was able to find more favorable reaction pathways with lower barrier heights than those in the reference database. These results demonstrate that TSDiff shows promising potential for an efficient and reliable TS exploration.

Hyeonsu Kim, Jeheon Woo, Seonghwan Kim et al.

As quantum chemical properties have a dependence on their geometries, graph neural networks (GNNs) using 3D geometric information have achieved high prediction accuracy in many tasks. However, they often require 3D geometries obtained from high-level quantum mechanical calculations, which are practically infeasible, limiting their applicability to real-world problems. To tackle this, we propose a new training framework, GeoTMI, that employs denoising process to predict properties accurately using easy-to-obtain geometries (corrupted versions of correct geometries, such as those obtained from low-level calculations). Our starting point was the idea that the correct geometry is the best description of the target property. Hence, to incorporate information of the correct, GeoTMI aims to maximize mutual information between three variables: the correct and the corrupted geometries and the property. GeoTMI also explicitly updates the corrupted input to approach the correct geometry as it passes through the GNN layers, contributing to more effective denoising. We investigated the performance of the proposed method using 3D GNNs for three prediction tasks: molecular properties, a chemical reaction property, and relaxed energy in a heterogeneous catalytic system. Our results showed consistent improvements in accuracy across various tasks, demonstrating the effectiveness and robustness of GeoTMI.

Mingyu Kim, Jihwan Oh, Yongsik Lee et al.

In this paper, we propose a novel benchmark called the StarCraft Multi-Agent Challenges+, where agents learn to perform multi-stage tasks and to use environmental factors without precise reward functions. The previous challenges (SMAC) recognized as a standard benchmark of Multi-Agent Reinforcement Learning are mainly concerned with ensuring that all agents cooperatively eliminate approaching adversaries only through fine manipulation with obvious reward functions. This challenge, on the other hand, is interested in the exploration capability of MARL algorithms to efficiently learn implicit multi-stage tasks and environmental factors as well as micro-control. This study covers both offensive and defensive scenarios. In the offensive scenarios, agents must learn to first find opponents and then eliminate them. The defensive scenarios require agents to use topographic features. For example, agents need to position themselves behind protective structures to make it harder for enemies to attack. We investigate MARL algorithms under SMAC+ and observe that recent approaches work well in similar settings to the previous challenges, but misbehave in offensive scenarios. Additionally, we observe that an enhanced exploration approach has a positive effect on performance but is not able to completely solve all scenarios. This study proposes new directions for future research.

LG AI Research, Soyoung An, Kyunghoon Bae et al.

This technical report introduces the EXAONE 3.5 instruction-tuned language models, developed and released by LG AI Research. The EXAONE 3.5 language models are offered in three configurations: 32B, 7.8B, and 2.4B. These models feature several standout capabilities: 1) exceptional instruction following capabilities in real-world scenarios, achieving the highest scores across seven benchmarks, 2) outstanding long-context comprehension, attaining the top performance in four benchmarks, and 3) competitive results compared to state-of-the-art open models of similar sizes across nine general benchmarks. The EXAONE 3.5 language models are open to anyone for research purposes and can be downloaded from https://huggingface.co/LGAI-EXAONE. For commercial use, please reach out to the official contact point of LG AI Research: contact_us@lgresearch.ai.

LG AI Research, Kyunghoon Bae, Eunbi Choi et al.

We present EXAONE Deep series, which exhibits superior capabilities in various reasoning tasks, including math and coding benchmarks. We train our models mainly on the reasoning-specialized dataset that incorporates long streams of thought processes. Evaluation results show that our smaller models, EXAONE Deep 2.4B and 7.8B, outperform other models of comparable size, while the largest model, EXAONE Deep 32B, demonstrates competitive performance against leading open-weight models. All EXAONE Deep models are openly available for research purposes and can be downloaded from https://huggingface.co/LGAI-EXAONE

LG AI Research, Kyunghoon Bae, Eunbi Choi et al.

This technical report introduces EXAONE 4.0, which integrates a Non-reasoning mode and a Reasoning mode to achieve both the excellent usability of EXAONE 3.5 and the advanced reasoning abilities of EXAONE Deep. To pave the way for the agentic AI era, EXAONE 4.0 incorporates essential features such as agentic tool use, and its multilingual capabilities are extended to support Spanish in addition to English and Korean. The EXAONE 4.0 model series consists of two sizes: a mid-size 32B model optimized for high performance, and a small-size 1.2B model designed for on-device applications. The EXAONE 4.0 demonstrates superior performance compared to open-weight models in its class and remains competitive even against frontier-class models. The models are publicly available for research purposes and can be easily downloaded via https://huggingface.co/LGAI-EXAONE.

Eunbi Choi, Kibong Choi, Seokhee Hong et al.

This technical report presents K-EXAONE, a large-scale multilingual language model developed by LG AI Research. K-EXAONE is built on a Mixture-of-Experts architecture with 236B total parameters, activating 23B parameters during inference. It supports a 256K-token context window and covers six languages: Korean, English, Spanish, German, Japanese, and Vietnamese. We evaluate K-EXAONE on a comprehensive benchmark suite spanning reasoning, agentic, general, Korean, and multilingual abilities. Across these evaluations, K-EXAONE demonstrates performance comparable to open-weight models of similar size. K-EXAONE, designed to advance AI for a better life, is positioned as a powerful proprietary AI foundation model for a wide range of industrial and research applications.

Eunbi Choi, Kibong Choi, Sehyun Chun et al.

This technical report introduces EXAONE 4.5, the first open-weight vision language model released by LG AI Research. EXAONE 4.5 is architected by integrating a dedicated visual encoder into the existing EXAONE 4.0 framework, enabling native multimodal pretraining over both visual and textual modalities. The model is trained on large-scale data with careful curation, particularly emphasizing document-centric corpora that align with LG's strategic application domains. This targeted data design enables substantial performance gains in document understanding and related tasks, while also delivering broad improvements across general language capabilities. EXAONE 4.5 extends context length up to 256K tokens, facilitating long-context reasoning and enterprise-scale use cases. Comparative evaluations demonstrate that EXAONE 4.5 achieves competitive performance in general benchmarks while outperforming state-of-the-art models of similar scale in document understanding and Korean contextual reasoning. As part of LG's ongoing effort toward practical industrial deployment, EXAONE 4.5 is designed to be continuously extended with additional domains and application scenarios to advance AI for a better life.

Hyungjoo Chae, Yeonghyeon Kim, Seungone Kim et al. · cmu, gatech

Algorithmic reasoning refers to the ability to understand the complex patterns behind the problem and decompose them into a sequence of reasoning steps towards the solution. Such nature of algorithmic reasoning makes it a challenge for large language models (LLMs), even though they have demonstrated promising performance in other reasoning tasks. Within this context, some recent studies use programming languages (e.g., Python) to express the necessary logic for solving a given instance/question (e.g., Program-of-Thought) as inspired by their strict and precise syntaxes. However, it is non-trivial to write an executable code that expresses the correct logic on the fly within a single inference call. Also, the code generated specifically for an instance cannot be reused for others, even if they are from the same task and might require identical logic to solve. This paper presents Think-and-Execute, a novel framework that decomposes the reasoning process of language models into two steps. (1) In Think, we discover a task-level logic that is shared across all instances for solving a given task and then express the logic with pseudocode; (2) In Execute, we further tailor the generated pseudocode to each instance and simulate the execution of the code. With extensive experiments on seven algorithmic reasoning tasks, we demonstrate the effectiveness of Think-and-Execute. Our approach better improves LMs' reasoning compared to several strong baselines performing instance-specific reasoning (e.g., CoT and PoT), suggesting the helpfulness of discovering task-level logic. Also, we show that compared to natural language, pseudocode can better guide the reasoning of LMs, even though they are trained to follow natural language instructions.

Joongwon Lee, Seonghwan Kim, Seokhyun Moon et al.

We introduce FragFM, a novel hierarchical framework via fragment-level discrete flow matching for efficient molecular graph generation. FragFM generates molecules at the fragment level, leveraging a coarse-to-fine autoencoder to reconstruct details at the atom level. Together with a stochastic fragment bag strategy to effectively handle an extensive fragment space, our framework enables more efficient and scalable molecular generation. We demonstrate that our fragment-based approach achieves better property control than the atom-based method and additional flexibility through conditioning the fragment bag. We also propose a Natural Product Generation benchmark (NPGen) to evaluate modern molecular graph generative models' ability to generate natural product-like molecules. Since natural products are biologically prevalidated and differ from typical drug-like molecules, our benchmark provides a more challenging yet meaningful evaluation relevant to drug discovery. We conduct a FragFM comparative study against various models on diverse molecular generation benchmarks, including NPGen, demonstrating superior performance. The results highlight the potential of fragment-based generative modeling for large-scale, property-aware molecular design, paving the way for more efficient exploration of chemical space.

Jeheon Woo, Seonghwan Kim, Jun Hyeong Kim et al.

This study introduces a modified score matching method aimed at generating molecular structures with high energy accuracy. The denoising process of score matching or diffusion models mirrors molecular structure optimization, where scores act like physical force fields that guide particles toward equilibrium states. To achieve energetically accurate structures, it can be advantageous to have the score closely approximate the gradient of the actual potential energy surface. Unlike conventional methods that simply design the target score based on structural differences in Euclidean space, we propose a Riemannian score matching approach. This method represents molecular structures on a manifold defined by physics-informed internal coordinates to efficiently mimic the energy landscape, and performs noising and denoising within this space. Our method has been evaluated by refining several types of starting structures on the QM9 and GEOM datasets, demonstrating that the proposed Riemannian score matching method significantly improves the accuracy of the generated molecular structures, attaining chemical accuracy. The implications of this study extend to various applications in computational chemistry, offering a robust tool for accurate molecular structure prediction.