Junsu Kim

Younggyo Seo, Junsu Kim, Stephen James et al.

Visual robotic manipulation research and applications often use multiple cameras, or views, to better perceive the world. How else can we utilize the richness of multi-view data? In this paper, we investigate how to learn good representations with multi-view data and utilize them for visual robotic manipulation. Specifically, we train a multi-view masked autoencoder which reconstructs pixels of randomly masked viewpoints and then learn a world model operating on the representations from the autoencoder. We demonstrate the effectiveness of our method in a range of scenarios, including multi-view control and single-view control with auxiliary cameras for representation learning. We also show that the multi-view masked autoencoder trained with multiple randomized viewpoints enables training a policy with strong viewpoint randomization and transferring the policy to solve real-robot tasks without camera calibration and an adaptation procedure. Video demonstrations are available at: https://sites.google.com/view/mv-mwm.

Junsu Kim, Younggyo Seo, Sungsoo Ahn et al.

Recently, graph-based planning algorithms have gained much attention to solve goal-conditioned reinforcement learning (RL) tasks: they provide a sequence of subgoals to reach the target-goal, and the agents learn to execute subgoal-conditioned policies. However, the sample-efficiency of such RL schemes still remains a challenge, particularly for long-horizon tasks. To address this issue, we present a simple yet effective self-imitation scheme which distills a subgoal-conditioned policy into the target-goal-conditioned policy. Our intuition here is that to reach a target-goal, an agent should pass through a subgoal, so target-goal- and subgoal- conditioned policies should be similar to each other. We also propose a novel scheme of stochastically skipping executed subgoals in a planned path, which further improves performance. Unlike prior methods that only utilize graph-based planning in an execution phase, our method transfers knowledge from a planner along with a graph into policy learning. We empirically show that our method can significantly boost the sample-efficiency of the existing goal-conditioned RL methods under various long-horizon control tasks.

Jeonghyun Woo, Junsu Kim, Aamer Jaleel et al.

DRAM scaling has exacerbated the RowHammer vulnerability. To counter this, JEDEC recently introduced Per Row Activation Counting (PRAC) with the Alert Back-Off protocol as an optional DDR5 feature. While promising, PRAC requires per-row counter cells that incur area overhead, and updating them on every activation lengthens DRAM timing parameters, degrading performance. Probabilistic mitigations such as MINT offer a lower-cost alternative by randomly selecting and mitigating rows within periodic mitigation windows. MINT is effective at higher thresholds (>= 1000), but at lower thresholds, it must raise its mitigation rate to overcome the non-selection problem, where heavily hammered rows can repeatedly escape sampling. This fixed-rate scaling reduces effective memory bandwidth even when no attack is present. To overcome this limitation, we propose PrISM, an intersection-based probabilistic mitigation that correlates sampled rows across windows using a Sampled History Queue (SHQ). PrISM samples a few activation slots per window, stores sampled-but-unmitigated rows in the SHQ, and requests an additional mitigation through the existing Alert Back-Off protocol when a sampled row reappears in this history. This allows PrISM to increase mitigation only when persistent row activity is observed, without globally increasing the fixed mitigation rate. At the threshold of 500, PrISM incurs a negligible 0.2% average slowdown compared to 14% for PRAC, with no DRAM array changes or per-row counters and only 625B of SRAM per bank, one to two orders of magnitude less than prior secure counter-based in-DRAM defenses. Compared to MINT, PrISM provides better scalability at low thresholds, reducing average slowdown from 10.7% to 1.5% at a threshold of 250, a 7.1x reduction. PrISM is open-sourced at https://github.com/STAR-Laboratory/prism.

Junsu Kim, Seohong Park, Sergey Levine

Offline-to-online reinforcement learning (RL), a framework that trains a policy with offline RL and then further fine-tunes it with online RL, has been considered a promising recipe for data-driven decision-making. While sensible, this framework has drawbacks: it requires domain-specific offline RL pre-training for each task, and is often brittle in practice. In this work, we propose unsupervised-to-online RL (U2O RL), which replaces domain-specific supervised offline RL with unsupervised offline RL, as a better alternative to offline-to-online RL. U2O RL not only enables reusing a single pre-trained model for multiple downstream tasks, but also learns better representations, which often result in even better performance and stability than supervised offline-to-online RL. To instantiate U2O RL in practice, we propose a general recipe for U2O RL to bridge task-agnostic unsupervised offline skill-based policy pre-training and supervised online fine-tuning. Throughout our experiments in nine state-based and pixel-based environments, we empirically demonstrate that U2O RL achieves strong performance that matches or even outperforms previous offline-to-online RL approaches, while being able to reuse a single pre-trained model for a number of different downstream tasks.

Thang Luong, Dawsen Hwang, Hoang H. Nguyen et al.

Finding the right north-star metrics is highly critical for advancing the mathematical reasoning capabilities of foundation models, especially given that existing evaluations are either too easy or only focus on getting correct short answers. To address these issues, we present IMO-Bench, a suite of advanced reasoning benchmarks, vetted by a panel of top specialists and that specifically targets the level of the International Mathematical Olympiad (IMO), the most prestigious venue for young mathematicians. IMO-AnswerBench first tests models on 400 diverse Olympiad problems with verifiable short answers. IMO-Proof Bench is the next-level evaluation for proof-writing capabilities, which includes both basic and advanced IMO level problems as well as detailed grading guidelines to facilitate automatic grading. These benchmarks played a crucial role in our historic achievement of the gold-level performance at IMO 2025 with Gemini Deep Think (Luong and Lockhart, 2025). Our model achieved 80.0% on IMO-AnswerBench and 65.7% on the advanced IMO-Proof Bench, surpassing the best non-Gemini models by large margins of 6.9% and 42.4% respectively. We also showed that autograders built with Gemini reasoning correlate well with human evaluations and construct IMO-GradingBench, with 1000 human gradings on proofs, to enable further progress in automatic evaluation of long-form answers. We hope that IMO-Bench will help the community towards advancing robust mathematical reasoning and release it at https://imobench.github.io/.

Haeone Lee, Taywon Min, Junsu Kim et al.

Learning from demonstrations has emerged as a promising paradigm for end-to-end robot control, particularly when scaled to diverse and large datasets. However, the quality of demonstration data, often collected through human teleoperation, remains a critical bottleneck for effective data-driven robot learning. Human errors, operational constraints, and teleoperator variability introduce noise and suboptimal behaviors, making data curation essential yet largely manual and heuristic-driven. In this work, we propose Quality over Quantity (QoQ), a grounded and systematic approach to identifying high-quality data by defining data quality as the contribution of each training sample to reducing loss on validation demonstrations. To efficiently estimate this contribution, we leverage influence functions, which quantify the impact of individual training samples on model performance. We further introduce two key techniques to adapt influence functions for robot demonstrations: (i) using maximum influence across validation samples to capture the most relevant state-action pairs, and (ii) aggregating influence scores of state-action pairs within the same trajectory to reduce noise and improve data coverage. Experiments in both simulated and real-world settings show that QoQ consistently improves policy performances over prior data selection methods.

Honggyu An, Jaewoo Jung, Mungyeom Kim et al.

Reconstructing and understanding 3D scenes from unposed sparse views in a feed-forward manner remains as a challenging task in 3D computer vision. Recent approaches use per-pixel 3D Gaussian Splatting for reconstruction, followed by a 2D-to-3D feature lifting stage for scene understanding. However, they generate excessive redundant Gaussians, causing high memory overhead and sub-optimal multi-view feature aggregation, leading to degraded novel view synthesis and scene understanding performance. We propose C3G, a novel feed-forward framework that estimates compact 3D Gaussians only at essential spatial locations, minimizing redundancy while enabling effective feature lifting. We introduce learnable tokens that aggregate multi-view features through self-attention to guide Gaussian generation, ensuring each Gaussian integrates relevant visual features across views. We then exploit the learned attention patterns for Gaussian decoding to efficiently lift features. Extensive experiments on pose-free novel view synthesis, 3D open-vocabulary segmentation, and view-invariant feature aggregation demonstrate our approach's effectiveness. Results show that a compact yet geometrically meaningful representation is sufficient for high-quality scene reconstruction and understanding, achieving superior memory efficiency and feature fidelity compared to existing methods.

Taeckyung Lee, Sorn Chottananurak, Junsu Kim et al.

Deep learning models perform poorly when domain shifts exist between training and test data. Test-time adaptation (TTA) is a paradigm to mitigate this issue by adapting pre-trained models using only unlabeled test samples. However, existing TTA methods can fail under severe domain shifts, while recent active TTA approaches requiring full-class labels are impractical due to high labeling costs. To address this issue, we introduce a new setting of TTA with binary feedback. This setting uses a few binary feedback inputs from annotators to indicate whether model predictions are correct, thereby significantly reducing the labeling burden of annotators. Under the setting, we propose BiTTA, a novel dual-path optimization framework that leverages reinforcement learning to balance binary feedback-guided adaptation on uncertain samples with agreement-based self-adaptation on confident predictions. Experiments show BiTTA achieves 13.3%p accuracy improvements over state-of-the-art baselines, demonstrating its effectiveness in handling severe distribution shifts with minimal labeling effort. The source code is available at https://github.com/taeckyung/BiTTA.

Junsu Kim, Naeun Kim, Jaeho Lee et al.

The reasoning-based pose estimation (RPE) benchmark has emerged as a widely adopted evaluation standard for pose-aware multimodal large language models (MLLMs). Despite its significance, we identified critical reproducibility and benchmark-quality issues that hinder fair and consistent quantitative evaluations. Most notably, the benchmark utilizes different image indices from those of the original 3DPW dataset, forcing researchers into tedious and error-prone manual matching processes to obtain accurate ground-truth (GT) annotations for quantitative metrics (\eg, MPJPE, PA-MPJPE). Furthermore, our analysis reveals several inherent benchmark-quality limitations, including significant image redundancy, scenario imbalance, overly simplistic poses, and ambiguous textual descriptions, collectively undermining reliable evaluations across diverse scenarios. To alleviate manual effort and enhance reproducibility, we carefully refined the GT annotations through meticulous visual matching and publicly release these refined annotations as an open-source resource, thereby promoting consistent quantitative evaluations and facilitating future advancements in human pose-aware multimodal reasoning.

Huiwon Jang, Dongyoung Kim, Junsu Kim et al.

Self-supervised learning of image representations by predicting future frames is a promising direction but still remains a challenge. This is because of the under-determined nature of frame prediction; multiple potential futures can arise from a single current frame. To tackle this challenge, in this paper, we revisit the idea of stochastic video generation that learns to capture uncertainty in frame prediction and explore its effectiveness for representation learning. Specifically, we design a framework that trains a stochastic frame prediction model to learn temporal information between frames. Moreover, to learn dense information within each frame, we introduce an auxiliary masked image modeling objective along with a shared decoder architecture. We find this architecture allows for combining both objectives in a synergistic and compute-efficient manner. We demonstrate the effectiveness of our framework on a variety of tasks from video label propagation and vision-based robot learning domains, such as video segmentation, pose tracking, vision-based robotic locomotion, and manipulation tasks. Code is available on the project webpage: https://sites.google.com/view/2024rsp.

Junsu Kim, Junhee Lee, Ukcheol Shin et al.

Understanding 3D scenes semantically and spatially is crucial for the safe navigation of robots and autonomous vehicles, aiding obstacle avoidance and accurate trajectory planning. Camera-based 3D semantic occupancy prediction, which infers complete voxel grids from 2D images, is gaining importance in robot vision for its resource efficiency compared to 3D sensors. However, this task inherently suffers from a 2D-3D discrepancy, where objects of the same size in 3D space appear at different scales in a 2D image depending on their distance from the camera due to perspective projection. To tackle this issue, we propose a novel framework called VPOcc that leverages a vanishing point (VP) to mitigate the 2D-3D discrepancy at both the pixel and feature levels. As a pixel-level solution, we introduce a VPZoomer module, which warps images by counteracting the perspective effect using a VP-based homography transformation. In addition, as a feature-level solution, we propose a VP-guided cross-attention (VPCA) module that performs perspective-aware feature aggregation, utilizing 2D image features that are more suitable for 3D space. Lastly, we integrate two feature volumes extracted from the original and warped images to compensate for each other through a spatial volume fusion (SVF) module. By effectively incorporating VP into the network, our framework achieves improvements in both IoU and mIoU metrics on SemanticKITTI and SSCBench-KITTI360 datasets. Additional details are available at https://vision3d-lab.github.io/vpocc/.

Junsu Kim, Hoseong Cho, Jihyeon Kim et al.

In the field of class incremental learning (CIL), generative replay has become increasingly prominent as a method to mitigate the catastrophic forgetting, alongside the continuous improvements in generative models. However, its application in class incremental object detection (CIOD) has been significantly limited, primarily due to the complexities of scenes involving multiple labels. In this paper, we propose a novel approach called stable diffusion deep generative replay (SDDGR) for CIOD. Our method utilizes a diffusion-based generative model with pre-trained text-to-diffusion networks to generate realistic and diverse synthetic images. SDDGR incorporates an iterative refinement strategy to produce high-quality images encompassing old classes. Additionally, we adopt an L2 knowledge distillation technique to improve the retention of prior knowledge in synthetic images. Furthermore, our approach includes pseudo-labeling for old objects within new task images, preventing misclassification as background elements. Extensive experiments on the COCO 2017 dataset demonstrate that SDDGR significantly outperforms existing algorithms, achieving a new state-of-the-art in various CIOD scenarios. The source code will be made available to the public.

Junsu Kim, Yunhoe Ku, Jihyeon Kim et al.

In the field of Class Incremental Object Detection (CIOD), creating models that can continuously learn like humans is a major challenge. Pseudo-labeling methods, although initially powerful, struggle with multi-scenario incremental learning due to their tendency to forget past knowledge. To overcome this, we introduce a new approach called Vision-Language Model assisted Pseudo-Labeling (VLM-PL). This technique uses Vision-Language Model (VLM) to verify the correctness of pseudo ground-truths (GTs) without requiring additional model training. VLM-PL starts by deriving pseudo GTs from a pre-trained detector. Then, we generate custom queries for each pseudo GT using carefully designed prompt templates that combine image and text features. This allows the VLM to classify the correctness through its responses. Furthermore, VLM-PL integrates refined pseudo and real GTs from upcoming training, effectively combining new and old knowledge. Extensive experiments conducted on the Pascal VOC and MS COCO datasets not only highlight VLM-PL's exceptional performance in multi-scenario but also illuminate its effectiveness in dual-scenario by achieving state-of-the-art results in both.

Junsu Kim, Jaeyeon Kim, Ernest K. Ryu

Low-rank adaptation (LoRA) has become a standard approach for fine-tuning large foundation models. However, our theoretical understanding of LoRA remains limited as prior analyses of LoRA's training dynamics either rely on linearization arguments or consider highly simplified setups. In this work, we analyze the LoRA loss landscape without such restrictive assumptions. We define two regimes: a "special regime", which includes idealized setups where linearization arguments hold, and a "generic regime" representing more realistic setups where linearization arguments do not hold. In the generic regime, we show that LoRA training converges to a global minimizer with low rank and small magnitude, or a qualitatively distinct solution with high rank and large magnitude. Finally, we argue that the zero-initialization and weight decay in LoRA training induce an implicit bias toward the low-rank, small-magnitude region of the parameter space -- where global minima lie -- thus shedding light on why LoRA training usually succeeds in finding global minima.

Junsu Kim, Sumin Hong, Chanwoo Kim et al.

Class incremental learning aims to solve a problem that arises when continuously adding unseen class instances to an existing model This approach has been extensively studied in the context of image classification; however its applicability to object detection is not well established yet. Existing frameworks using replay methods mainly collect replay data without considering the model being trained and tend to rely on randomness or the number of labels of each sample. Also, despite the effectiveness of the replay, it was not yet optimized for the object detection task. In this paper, we introduce an effective buffer training strategy (eBTS) that creates the optimized replay buffer on object detection. Our approach incorporates guarantee minimum and hierarchical sampling to establish the buffer customized to the trained model. %These methods can facilitate effective retrieval of prior knowledge. Furthermore, we use the circular experience replay training to optimally utilize the accumulated buffer data. Experiments on the MS COCO dataset demonstrate that our eBTS achieves state-of-the-art performance compared to the existing replay schemes.

Tony Feng, Trieu H. Trinh, Garrett Bingham et al.

Recent advances in foundational models have yielded reasoning systems capable of achieving a gold-medal standard at the International Mathematical Olympiad. The transition from competition-level problem-solving to professional research, however, requires navigating vast literature and constructing long-horizon proofs. In this work, we introduce Aletheia, a math research agent that iteratively generates, verifies, and revises solutions end-to-end in natural language. Specifically, Aletheia is powered by an advanced version of Gemini Deep Think for challenging reasoning problems, a novel inference-time scaling law that extends beyond Olympiad-level problems, and intensive tool use to navigate the complexities of mathematical research. We demonstrate the capability of Aletheia from Olympiad problems to PhD-level exercises and most notably, through several distinct milestones in AI-assisted mathematics research: (a) a research paper (Feng26) generated by AI without any human intervention in calculating certain structure constants in arithmetic geometry called eigenweights; (b) a research paper (LeeSeo26) demonstrating human-AI collaboration in proving bounds on systems of interacting particles called independent sets; and (c) an extensive semi-autonomous evaluation (Feng et al., 2026a) of 700 open problems on Bloom's Erdos Conjectures database, including autonomous solutions to four open questions. In order to help the public better understand the developments pertaining to AI and mathematics, we suggest codifying standard levels quantifying autonomy and novelty of AI-assisted results. We conclude with reflections on human-AI collaboration in mathematics.

Junsu Kim, Yunhoe Ku, Seungryul Baek

Few-shot class-incremental learning (FSCIL) is challenging due to extremely limited training data; while aiming to reduce catastrophic forgetting and learn new information. We propose Diffusion-FSCIL, a novel approach that employs a text-to-image diffusion model as a frozen backbone. Our conjecture is that FSCIL can be tackled using a large generative model's capabilities benefiting from 1) generation ability via large-scale pre-training; 2) multi-scale representation; 3) representational flexibility through the text encoder. To maximize the representation capability, we propose to extract multiple complementary diffusion features to play roles as latent replay with slight support from feature distillation for preventing generative biases. Our framework realizes efficiency through 1) using a frozen backbone; 2) minimal trainable components; 3) batch processing of multiple feature extractions. Extensive experiments on CUB-200, \emph{mini}ImageNet, and CIFAR-100 show that Diffusion-FSCIL surpasses state-of-the-art methods, preserving performance on previously learned classes and adapting effectively to new ones.

Junsu Kim, Yunhoe Ku, Dongyoon Han et al.

Few-shot class-incremental learning (FSCIL) is challenging due to extremely limited training data while requiring models to acquire new knowledge without catastrophic forgetting. Recent works have explored generative models, particularly Stable Diffusion (SD), to address these challenges. However, existing approaches use SD mainly as a replay generator, whereas we demonstrate that SD's rich multi-scale representations can serve as a unified backbone. Motivated by this observation, we introduce Diffusion-FSCIL, which extracts four synergistic feature types from SD by capturing real image characteristics through inversion, providing semantic diversity via class-conditioned synthesis, enhancing generalization through controlled noise injection, and enabling replay without image storage through generative features. Unlike conventional approaches requiring synthetic buffers and separate classification backbones, our unified framework operates entirely in the latent space with only lightweight networks ($\approx$6M parameters). Extensive experiments on CUB-200, miniImageNet, and CIFAR-100 demonstrate state-of-the-art performance, with comprehensive ablations confirming the necessity of each feature type. Furthermore, we confirm that our streamlined variant maintains competitive accuracy while substantially improving efficiency, establishing the viability of generative models as practical and effective backbones for FSCIL.

Jaesung R. Park, Junsu Kim, Gyeongman Kim et al.

Reinforcement learning with verifiable rewards (RLVR) has recently emerged as the leading approach for enhancing the reasoning capabilities of large language models (LLMs). However, RLVR is prone to entropy collapse, where the LLM quickly converges to a near-deterministic form, hindering exploration and progress during prolonged RL training. In this work, we reveal that the clipping mechanism in PPO and GRPO induces biases on entropy. Through theoretical and empirical analyses, we show that clip-low increases entropy, while clip-high decreases it. Further, under standard clipping parameters, the effect of clip-high dominates, resulting in an overall entropy reduction even when purely random rewards are provided to the RL algorithm. Our findings highlight an overlooked confounding factor in RLVR: independent of the reward signal, the clipping mechanism influences entropy, which in turn affects the reasoning behavior. Furthermore, our analysis demonstrates that clipping can be deliberately used to control entropy. Specifically, with a more aggressive clip-low value, one can increase entropy, promote exploration, and ultimately prevent entropy collapse in RLVR training.

Inkyu Park, Jeong-Gwan Lee, Taehwan Kwon et al.

Extra-Sensory Perception (ESP) cheats, which reveal hidden in-game information such as enemy locations, are difficult to detect because their effects are not directly observable in player behavior. The lack of observable evidence makes it difficult to collect reliably labeled data, which is essential for training effective anti-cheat systems. Furthermore, cheaters often adapt their behavior by limiting or disguising their cheat usage, which further complicates detection and detector development. To address these challenges, we propose a simulation framework for controlled modeling of ESP cheaters, non-cheaters, and trajectory-based detectors. We model cheaters and non-cheaters as reinforcement learning agents with different levels of observability, while detectors classify their behavioral trajectories. Next, we formulate the interaction between the cheater and the detector as an adversarial game, allowing both players to co-adapt over time. To reflect realistic cheater strategies, we introduce a structured cheater model that dynamically switches between cheating and non-cheating behaviors based on detection risk. Experiments demonstrate that our framework successfully simulates adaptive cheater behaviors that strategically balance reward optimization and detection evasion. This work provides a controllable and extensible platform for studying adaptive cheating behaviors and developing effective cheat detectors.

Yoojin Jang, Junsu Kim, Hayeon Kim et al.

Human-object interaction (HOI) is an essential problem in artificial intelligence (AI) which aims to understand the visual world that involves complex relationships between humans and objects. However, current benchmarks such as HICO-DET face the following limitations: (1) severe class imbalance and (2) varying number of train and test sets for certain classes. These issues can potentially lead to either inflation or deflation of model performance during evaluation, ultimately undermining the reliability of evaluation scores. In this paper, we propose a systematic approach to develop a new class-balanced dataset, Benchmark Re-evaluation for Integrity in Generalized Human-object Interaction Testing (B-RIGHT), that addresses these imbalanced problems. B-RIGHT achieves class balance by leveraging balancing algorithm and automated generation-and-filtering processes, ensuring an equal number of instances for each HOI class. Furthermore, we design a balanced zero-shot test set to systematically evaluate models on unseen scenario. Re-evaluating existing models using B-RIGHT reveals substantial the reduction of score variance and changes in performance rankings compared to conventional HICO-DET. Our experiments demonstrate that evaluation under balanced conditions ensure more reliable and fair model comparisons.

Junsu Kim, Younggyo Seo, Jinwoo Shin

Goal-conditioned hierarchical reinforcement learning (HRL) has shown promising results for solving complex and long-horizon RL tasks. However, the action space of high-level policy in the goal-conditioned HRL is often large, so it results in poor exploration, leading to inefficiency in training. In this paper, we present HIerarchical reinforcement learning Guided by Landmarks (HIGL), a novel framework for training a high-level policy with a reduced action space guided by landmarks, i.e., promising states to explore. The key component of HIGL is twofold: (a) sampling landmarks that are informative for exploration and (b) encouraging the high-level policy to generate a subgoal towards a selected landmark. For (a), we consider two criteria: coverage of the entire visited state space (i.e., dispersion of states) and novelty of states (i.e., prediction error of a state). For (b), we select a landmark as the very first landmark in the shortest path in a graph whose nodes are landmarks. Our experiments demonstrate that our framework outperforms prior-arts across a variety of control tasks, thanks to efficient exploration guided by landmarks.

Junsu Kim, Sungsoo Ahn, Hankook Lee et al.

Retrosynthetic planning is a fundamental problem in chemistry for finding a pathway of reactions to synthesize a target molecule. Recently, search algorithms have shown promising results for solving this problem by using deep neural networks (DNNs) to expand their candidate solutions, i.e., adding new reactions to reaction pathways. However, the existing works on this line are suboptimal; the retrosynthetic planning problem requires the reaction pathways to be (a) represented by real-world reactions and (b) executable using "building block" molecules, yet the DNNs expand reaction pathways without fully incorporating such requirements. Motivated by this, we propose an end-to-end framework for directly training the DNNs towards generating reaction pathways with the desirable properties. Our main idea is based on a self-improving procedure that trains the model to imitate successful trajectories found by itself. We also propose a novel reaction augmentation scheme based on a forward reaction model. Our experiments demonstrate that our scheme significantly improves the success rate of solving the retrosynthetic problem from 86.84% to 96.32% while maintaining the performance of DNN for predicting valid reactions.

Sungsoo Ahn, Junsu Kim, Hankook Lee et al.

De novo molecular design attempts to search over the chemical space for molecules with the desired property. Recently, deep learning has gained considerable attention as a promising approach to solve the problem. In this paper, we propose genetic expert-guided learning (GEGL), a simple yet novel framework for training a deep neural network (DNN) to generate highly-rewarding molecules. Our main idea is to design a "genetic expert improvement" procedure, which generates high-quality targets for imitation learning of the DNN. Extensive experiments show that GEGL significantly improves over state-of-the-art methods. For example, GEGL manages to solve the penalized octanol-water partition coefficient optimization with a score of 31.40, while the best-known score in the literature is 27.22. Besides, for the GuacaMol benchmark with 20 tasks, our method achieves the highest score for 19 tasks, in comparison with state-of-the-art methods, and newly obtains the perfect score for three tasks.