Sun Kim

Thibaud Southiratn, Bonil Koo, Yijingxiu Lu et al.

Dual-target molecule generation, which focuses on discovering compounds capable of interacting with two target proteins, has garnered significant attention due to its potential for improving therapeutic efficiency, safety and resistance mitigation. Existing approaches face two critical challenges. First, by simplifying the complex dual-target optimization problem to scalarized combinations of individual objectives, they fail to capture important trade-offs between target engagement and molecular properties. Second, they typically do not integrate synthetic planning into the generative process. This highlights a need for more appropriate objective function design and synthesis-aware methodologies tailored to the dual-target molecule generation task. In this work, we propose CombiMOTS, a Pareto Monte Carlo Tree Search (PMCTS) framework that generates dual-target molecules. CombiMOTS is designed to explore a synthesizable fragment space while employing vectorized optimization constraints to encapsulate target affinity and physicochemical properties. Extensive experiments on real-world databases demonstrate that CombiMOTS produces novel dual-target molecules with high docking scores, enhanced diversity, and balanced pharmacological characteristics, showcasing its potential as a powerful tool for dual-target drug discovery. The code and data is accessible through https://github.com/Tibogoss/CombiMOTS.

Sangseon Lee, Dohoon Lee, Yinhua Piao et al. · amazon-science

While graph neural networks (GNNs) have been successful for node classification tasks and link prediction tasks in graph, learning graph-level representations still remains a challenge. For the graph-level representation, it is important to learn both representation of neighboring nodes, i.e., aggregation, and graph structural information. A number of graph pooling methods have been developed for this goal. However, most of the existing pooling methods utilize k-hop neighborhood without considering explicit structural information in a graph. In this paper, we propose Structure Prototype Guided Pooling (SPGP) that utilizes prior graph structures to overcome the limitation. SPGP formulates graph structures as learnable prototype vectors and computes the affinity between nodes and prototype vectors. This leads to a novel node scoring scheme that prioritizes informative nodes while encapsulating the useful structures of the graph. Our experimental results show that SPGP outperforms state-of-the-art graph pooling methods on graph classification benchmark datasets in both accuracy and scalability.

MinGyu Choi, Wonseok Shin, Yijingxiu Lu et al. · amazon-science

Recent contrastive learning methods have shown to be effective in various tasks, learning generalizable representations invariant to data augmentation thereby leading to state of the art performances. Regarding the multifaceted nature of large unlabeled data used in self-supervised learning while majority of real-word downstream tasks use single format of data, a multimodal framework that can train single modality to learn diverse perspectives from other modalities is an important challenge. In this paper, we propose TriCL (Triangular Contrastive Learning), a universal framework for trimodal contrastive learning. TriCL takes advantage of Triangular Area Loss, a novel intermodal contrastive loss that learns the angular geometry of the embedding space through simultaneously contrasting the area of positive and negative triplets. Systematic observation on embedding space in terms of alignment and uniformity showed that Triangular Area Loss can address the line-collapsing problem by discriminating modalities by angle. Our experimental results also demonstrate the outperformance of TriCL on downstream task of molecular property prediction which implies that the advantages of the embedding space indeed benefits the performance on downstream tasks.

Sumin Ha, Jun Hyeong Kim, Yinhua Piao et al.

Human expertise in chemistry and biomedicine relies on contextual molecular understanding, a capability that large language models (LLMs) can extend through fine-grained alignment between molecular structures and text. Recent multimodal learning advances focus on cross-modal alignment, but existing molecule-text models ignore complementary information in different molecular views and rely on single-view representations, limiting molecular understanding. Moreover, naïve multi-view alignment strategies face two challenges: (1) separate aligned spaces with inconsistent mappings between molecule and text embeddings, and that (2) existing loss objectives fail to preserve complementary information for fine-grained alignment. This can limit the LLM's ability to fully understand the molecular properties. To address these issues, we propose MV-CLAM, a novel framework that aligns multi-view molecular representations into a unified textual space using a multi-query transformer (MQ-Former). Our approach ensures cross-view consistency while a token-level contrastive loss preserves diverse molecular features across textual queries. MV-CLAM enhances molecular reasoning, improving retrieval and captioning accuracy. The source code of MV-CLAM is available in https://github.com/sumin124/mv-clam.git.

Qingyu Chen, Kyubum Lee, Shankai Yan et al.

Capturing the semantics of related biological concepts, such as genes and mutations, is of significant importance to many research tasks in computational biology such as protein-protein interaction detection, gene-drug association prediction, and biomedical literature-based discovery. Here, we propose to leverage state-of-the-art text mining tools and machine learning models to learn the semantics via vector representations (aka. embeddings) of over 400,000 biological concepts mentioned in the entire PubMed abstracts. Our learned embeddings, namely BioConceptVec, can capture related concepts based on their surrounding contextual information in the literature, which is beyond exact term match or co-occurrence-based methods. BioConceptVec has been thoroughly evaluated in multiple bioinformatics tasks consisting of over 25 million instances from nine different biological datasets. The evaluation results demonstrate that BioConceptVec has better performance than existing methods in all tasks. Finally, BioConceptVec is made freely available to the research community and general public via https://github.com/ncbi-nlp/BioConceptVec.

Barbara Tarantino, Sun Kim, Yijingxiu Lu et al.

Deep learning models for drug--target interaction (DTI) prediction often achieve strong benchmark performance without necessarily relying on mechanistically meaningful molecular features, a limitation that standard accuracy-based evaluation cannot detect. We introduce ISAAC (Intervention-based Structural Auditing Approach for Causal Reasoning), a post-hoc framework that evaluates prior-relative structural sensitivity by probing frozen models through matched mechanistic and spurious input-level interventions, independently of predictive accuracy. Applied to three sequence-based DTI architectures on the Davis benchmark, ISAAC reveals approximately 25\% relative differences in reasoning scores across models with comparable AUROC (within around 3\%), stable across training and intervention seeds and two distinct perturbation operators. These discrepancies, undetectable under conventional accuracy metrics, motivate the use of post-hoc structural auditing as a complement to standard performance evaluation in scientific machine learning for molecular modeling.

Yinhua Piao, Sangseon Lee, Yijingxiu Lu et al.

Out-of-distribution (OOD) generalization in the graph domain is challenging due to complex distribution shifts and a lack of environmental contexts. Recent methods attempt to enhance graph OOD generalization by generating flat environments. However, such flat environments come with inherent limitations to capture more complex data distributions. Considering the DrugOOD dataset, which contains diverse training environments (e.g., scaffold, size, etc.), flat contexts cannot sufficiently address its high heterogeneity. Thus, a new challenge is posed to generate more semantically enriched environments to enhance graph invariant learning for handling distribution shifts. In this paper, we propose a novel approach to generate hierarchical semantic environments for each graph. Firstly, given an input graph, we explicitly extract variant subgraphs from the input graph to generate proxy predictions on local environments. Then, stochastic attention mechanisms are employed to re-extract the subgraphs for regenerating global environments in a hierarchical manner. In addition, we introduce a new learning objective that guides our model to learn the diversity of environments within the same hierarchy while maintaining consistency across different hierarchies. This approach enables our model to consider the relationships between environments and facilitates robust graph invariant learning. Extensive experiments on real-world graph data have demonstrated the effectiveness of our framework. Particularly, in the challenging dataset DrugOOD, our method achieves up to 1.29% and 2.83% improvement over the best baselines on IC50 and EC50 prediction tasks, respectively.

Jungseob Yi, Seoyoung Choi, Sun Kim et al.

Virtual screening (VS) aims to identify bioactive compounds from vast chemical libraries, but remains difficult in low-label regimes where only a few actives are known. Existing methods largely rely on general-purpose molecular fingerprints and overlook class-discriminative substructures critical to bioactivity. Moreover, they consider molecules independently, limiting effectiveness in low-label regimes. We introduce SubDyve, a network-based VS framework that constructs a subgraph-aware similarity network and propagates activity signals from a small known actives. When few active compounds are available, SubDyve performs iterative seed refinement, incrementally promoting new candidates based on local false discovery rate. This strategy expands the seed set with promising candidates while controlling false positives from topological bias and overexpansion. We evaluate SubDyve on ten DUD-E targets under zero-shot conditions and on the CDK7 target with a 10-million-compound ZINC dataset. SubDyve consistently outperforms existing fingerprint or embedding-based approaches, achieving margins of up to +34.0 on the BEDROC and +24.6 on the EF1% metric.

Atharva Deo, Nicholas Matsumoto, Sun Kim et al.

We present an AI based approach to automate the End-to-end Assessment of Suturing Expertise (EASE), a suturing skills assessment tool that comprehensively defines criteria around relevant sub-skills.1 While EASE provides granular skills assessment related to suturing to provide trainees with an objective evaluation of their aptitude along with actionable insights, the scoring process is currently performed by human evaluators, which is time and resource consuming. The AI based approach solves this by enabling real-time score prediction with minimal resources during model inference. This enables the possibility of real-time feedback to the surgeons/trainees, potentially accelerating the learning process for the suturing task and mitigating critical errors during the surgery, improving patient outcomes. In this study, we focus on the following 7 EASE domains that come under 3 suturing phases: 1) Needle Handling: Number of Repositions, Needle Hold Depth, Needle Hold Ratio, and Needle Hold Angle; 2) Needle Driving: Driving Smoothness, and Wrist Rotation; 3) Needle Withdrawal: Wrist Rotation.

Sangyeup Kim, Nayeon Kim, Yinhua Piao et al.

Molecular language modeling tasks such as molecule captioning have been recognized for their potential to further understand molecular properties that can aid drug discovery or material synthesis based on chemical reactions. Unlike the common use of molecule graphs in predicting molecular properties, most methods in molecular language modeling rely heavily on SMILES sequences. This preference is because the task involves generating a sequence of multiple tokens using transformer-based models. Therefore, a main challenge is determining how to integrate graph data, which contains structural and spatial information about molecules, with text data. In addition, simply using both 1D SMILES text and 2D graph as inputs without addressing how they align and represent the molecule structure in different modalities makes it challenging to fully utilize structural knowledge about molecules. To this end, we propose GraphT5, a multi-modal framework that integrates 1D SMILES text and 2D graph representations of molecules for molecular language modeling. Specifically, we introduce a novel cross-token attention module in GraphT5 to bridge the gap arising from the fundamental differences between the two modalities of molecule representations. Cross-token attention exploits implicit information between SMILES and graphs of molecules, resulting from their interactions at a fine-grained token level that benefits molecular language modeling. Extensive experiments including molecule captioning, IUPAC name prediction tasks, and case studies show that our GraphT5 outperforms the latest baseline approaches, which validates the effectiveness of our GraphT5 in sufficiently utilizing 1D SMILES text and 2D graph representations.

Hwiyeol Jo, Taiwoo Park, Hyunwoo Lee et al.

Although there has been a growing interest among industries in integrating generative LLMs into their services, limited experience and scarcity of resources act as a barrier in launching and servicing large-scale LLM-based services. In this paper, we share our experiences in developing and operating generative AI models within a national-scale search engine, with a specific focus on the sensitiveness of user queries. We propose a taxonomy for sensitive search queries, outline our approaches, and present a comprehensive analysis report on sensitive queries from actual users. We believe that our experiences in launching generative AI search systems can contribute to reducing the barrier in building generative LLM-based services.

Nayeon Kim, Yinhua Piao, Sun Kim

Leveraging knowledge from electronic health records (EHRs) to predict a patient's condition is essential to the effective delivery of appropriate care. Clinical notes of patient EHRs contain valuable information from healthcare professionals, but have been underused due to their difficult contents and complex hierarchies. Recently, hypergraph-based methods have been proposed for document classifications. Directly adopting existing hypergraph methods on clinical notes cannot sufficiently utilize the hierarchy information of the patient, which can degrade clinical semantic information by (1) frequent neutral words and (2) hierarchies with imbalanced distribution. Thus, we propose a taxonomy-aware multi-level hypergraph neural network (TM-HGNN), where multi-level hypergraphs assemble useful neutral words with rare keywords via note and taxonomy level hyperedges to retain the clinical semantic information. The constructed patient hypergraphs are fed into hierarchical message passing layers for learning more balanced multi-level knowledge at the note and taxonomy levels. We validate the effectiveness of TM-HGNN by conducting extensive experiments with MIMIC-III dataset on benchmark in-hospital-mortality prediction.

Yinhua Piao, Sangseon Lee, Dohoon Lee et al.

Recently, graph neural networks (GNNs) have been widely used for document classification. However, most existing methods are based on static word co-occurrence graphs without sentence-level information, which poses three challenges:(1) word ambiguity, (2) word synonymity, and (3) dynamic contextual dependency. To address these challenges, we propose a novel GNN-based sparse structure learning model for inductive document classification. Specifically, a document-level graph is initially generated by a disjoint union of sentence-level word co-occurrence graphs. Our model collects a set of trainable edges connecting disjoint words between sentences and employs structure learning to sparsely select edges with dynamic contextual dependencies. Graphs with sparse structures can jointly exploit local and global contextual information in documents through GNNs. For inductive learning, the refined document graph is further fed into a general readout function for graph-level classification and optimization in an end-to-end manner. Extensive experiments on several real-world datasets demonstrate that the proposed model outperforms most state-of-the-art results, and reveal the necessity to learn sparse structures for each document.

Cheng Wang, Sun Kim, Taiwoo Park et al.

We have been witnessing the usefulness of conversational AI systems such as Siri and Alexa, directly impacting our daily lives. These systems normally rely on machine learning models evolving over time to provide quality user experience. However, the development and improvement of the models are challenging because they need to support both high (head) and low (tail) usage scenarios, requiring fine-grained modeling strategies for specific data subsets or slices. In this paper, we explore the recent concept of slice-based learning (SBL) (Chen et al., 2019) to improve our baseline conversational skill routing system on the tail yet critical query traffic. We first define a set of labeling functions to generate weak supervision data for the tail intents. We then extend the baseline model towards a slice-aware architecture, which monitors and improves the model performance on the selected tail intents. Applied to de-identified live traffic from a commercial conversational AI system, our experiments show that the slice-aware model is beneficial in improving model performance for the tail intents while maintaining the overall performance.

Rezarta Islamaj, Dongseop Kwon, Sun Kim et al.

Manually annotated data is key to developing text-mining and information-extraction algorithms. However, human annotation requires considerable time, effort and expertise. Given the rapid growth of biomedical literature, it is paramount to build tools that facilitate speed and maintain expert quality. While existing text annotation tools may provide user-friendly interfaces to domain experts, limited support is available for image display, project management, and multi-user team annotation. In response, we developed TeamTat (teamtat.org), a web-based annotation tool (local setup available), equipped to manage team annotation projects engagingly and efficiently. TeamTat is a novel tool for managing multi-user, multi-label document annotation, reflecting the entire production life cycle. Project managers can specify annotation schema for entities and relations and select annotator(s) and distribute documents anonymously to prevent bias. Document input format can be plain text, PDF or BioC, (uploaded locally or automatically retrieved from PubMed or PMC), and output format is BioC with inline annotations. TeamTat displays figures from the full text for the annotators convenience. Multiple users can work on the same document independently in their workspaces, and the team manager can track task completion. TeamTat provides corpus-quality assessment via inter-annotator agreement statistics, and a user-friendly interface convenient for annotation review and inter-annotator disagreement resolution to improve corpus quality.

Qingyu Chen, Jingcheng Du, Sun Kim et al.

Capturing sentence semantics plays a vital role in a range of text mining applications. Despite continuous efforts on the development of related datasets and models in the general domain, both datasets and models are limited in biomedical and clinical domains. The BioCreative/OHNLP organizers have made the first attempt to annotate 1,068 sentence pairs from clinical notes and have called for a community effort to tackle the Semantic Textual Similarity (BioCreative/OHNLP STS) challenge. We developed models using traditional machine learning and deep learning approaches. For the post challenge, we focus on two models: the Random Forest and the Encoder Network. We applied sentence embeddings pre-trained on PubMed abstracts and MIMIC-III clinical notes and updated the Random Forest and the Encoder Network accordingly. The official results demonstrated our best submission was the ensemble of eight models. It achieved a Person correlation coefficient of 0.8328, the highest performance among 13 submissions from 4 teams. For the post challenge, the performance of both Random Forest and the Encoder Network was improved; in particular, the correlation of the Encoder Network was improved by ~13%. During the challenge task, no end-to-end deep learning models had better performance than machine learning models that take manually-crafted features. In contrast, with the sentence embeddings pre-trained on biomedical corpora, the Encoder Network now achieves a correlation of ~0.84, which is higher than the original best model. The ensembled model taking the improved versions of the Random Forest and Encoder Network as inputs further increased performance to 0.8528. Deep learning models with sentence embeddings pre-trained on biomedical corpora achieve the highest performance on the test set.

Sunil Mohan, Nicolas Fiorini, Sun Kim et al.

Publications in the life sciences are characterized by a large technical vocabulary, with many lexical and semantic variations for expressing the same concept. Towards addressing the problem of relevance in biomedical literature search, we introduce a deep learning model for the relevance of a document's text to a keyword style query. Limited by a relatively small amount of training data, the model uses pre-trained word embeddings. With these, the model first computes a variable-length Delta matrix between the query and document, representing a difference between the two texts, which is then passed through a deep convolution stage followed by a deep feed-forward network to compute a relevance score. This results in a fast model suitable for use in an online search engine. The model is robust and outperforms comparable state-of-the-art deep learning approaches.

Sungmin Rhee, Seokjun Seo, Sun Kim

Network biology has been successfully used to help reveal complex mechanisms of disease, especially cancer. On the other hand, network biology requires in-depth knowledge to construct disease-specific networks, but our current knowledge is very limited even with the recent advances in human cancer biology. Deep learning has shown a great potential to address the difficult situation like this. However, deep learning technologies conventionally use grid-like structured data, thus application of deep learning technologies to the classification of human disease subtypes is yet to be explored. Recently, graph based deep learning techniques have emerged, which becomes an opportunity to leverage analyses in network biology. In this paper, we proposed a hybrid model, which integrates two key components 1) graph convolution neural network (graph CNN) and 2) relation network (RN). We utilize graph CNN as a component to learn expression patterns of cooperative gene community, and RN as a component to learn associations between learned patterns. The proposed model is applied to the PAM50 breast cancer subtype classification task, the standard breast cancer subtype classification of clinical utility. In experiments of both subtype classification and patient survival analysis, our proposed method achieved significantly better performances than existing methods. We believe that this work is an important starting point to realize the upcoming personalized medicine.

Sun Kim, Nicolas Fiorini, W. John Wilbur et al.

The main approach of traditional information retrieval (IR) is to examine how many words from a query appear in a document. A drawback of this approach, however, is that it may fail to detect relevant documents where no or only few words from a query are found. The semantic analysis methods such as LSA (latent semantic analysis) and LDA (latent Dirichlet allocation) have been proposed to address the issue, but their performance is not superior compared to common IR approaches. Here we present a query-document similarity measure motivated by the Word Mover's Distance. Unlike other similarity measures, the proposed method relies on neural word embeddings to compute the distance between words. This process helps identify related words when no direct matches are found between a query and a document. Our method is efficient and straightforward to implement. The experimental results on TREC Genomics data show that our approach outperforms the BM25 ranking function by an average of 12% in mean average precision. Furthermore, for a real-world dataset collected from the PubMed search logs, we combine the semantic measure with BM25 using a learning to rank method, which leads to improved ranking scores by up to 25%. This experiment demonstrates that the proposed approach and BM25 nicely complement each other and together produce superior performance.