Author name cluster

Letian Chen

Possible papers associated with this exact author name in Arrow. This page groups case-insensitive exact name matches and is not a full identity disambiguation profile.

6 papers

2 author rows

AAAI Conference 2026 Conference Paper

RTMol: Rethinking Molecule-text Alignment in a Round-trip View

Letian Chen
Runhan Shi
Gufeng Yu
Yang Yang

Aligning molecular sequence representations (e.g., SMILES notations) with textual descriptions is critical for applications spanning drug discovery, materials design, and automated chemical literature analysis. Existing methodologies typically treat molecular captioning (molecule-to-text) and text-based molecular design (text-to-molecule) as separate tasks, relying on supervised fine-tuning or contrastive learning pipelines. These approaches face three key limitations: (i) conventional metrics like BLEU prioritize linguistic fluency over chemical accuracy, (ii) training datasets frequently contain chemically ambiguous narratives with incomplete specifications, and (iii) independent optimization of generation directions leads to bidirectional inconsistency. To address these issues, we propose RTMol, a bidirectional alignment framework that unifies molecular captioning and text-to-SMILES generation through self-supervised round-trip learning. The framework introduces novel round-trip evaluation metrics and enables unsupervised training for molecular captioning without requiring paired molecule-text corpora. Experiments demonstrate that RTMol enhances bidirectional alignment performance by up to 47% across various LLMs, establishing an effective paradigm for joint molecule-text understanding and generation.

PDF Details DOI

ICML Conference 2025 Conference Paper

ELEMENTAL: Interactive Learning from Demonstrations and Vision-Language Models for Reward Design in Robotics

Letian Chen
Nina Marie Moorman
Matthew C. Gombolay

Reinforcement learning (RL) has demonstrated compelling performance in robotic tasks, but its success often hinges on the design of complex, ad hoc reward functions. Researchers have explored how Large Language Models (LLMs) could enable non-expert users to specify reward functions more easily. However, LLMs struggle to balance the importance of different features, generalize poorly to out-of-distribution robotic tasks, and cannot represent the problem properly with only text-based descriptions. To address these challenges, we propose ELEMENTAL (intEractive LEarning froM dEmoNstraTion And Language), a novel framework that combines natural language guidance with visual user demonstrations to align robot behavior with user intentions better. By incorporating visual inputs, ELEMENTAL overcomes the limitations of text-only task specifications, while leveraging inverse reinforcement learning (IRL) to balance feature weights and match the demonstrated behaviors optimally. ELEMENTAL also introduces an iterative feedback-loop through self-reflection to improve feature, reward, and policy learning. Our experiment results demonstrate that ELEMENTAL outperforms prior work by 42. 3% on task success, and achieves 41. 3% better generalization in out-of-distribution tasks, highlighting its robustness in LfD.

Details

ICLR Conference 2025 Conference Paper

Generalized Behavior Learning from Diverse Demonstrations

Varshith Sreeramdass
Rohan R. Paleja
Letian Chen
Sanne van Waveren
Matthew C. Gombolay

Diverse behavior policies are valuable in domains requiring quick test-time adaptation or personalized human-robot interaction. Human demonstrations provide rich information regarding task objectives and factors that govern individual behavior variations, which can be used to characterize \textit{useful} diversity and learn diverse performant policies. However, we show that prior work that builds naive representations of demonstration heterogeneity fails in generating successful novel behaviors that generalize over behavior factors. We propose Guided Strategy Discovery (GSD), which introduces a novel diversity formulation based on a learned task-relevance measure that prioritizes behaviors exploring modeled latent factors. We empirically validate across three continuous control benchmarks for generalizing to in-distribution (interpolation) and out-of-distribution (extrapolation) factors that GSD outperforms baselines in novel behavior discovery by $\sim$21\%. Finally, we demonstrate that GSD can generalize striking behaviors for table tennis in a virtual testbed while leveraging human demonstrations collected in the real world. Code is available at https://github.com/CORE-Robotics-Lab/GSD.

Details

NeurIPS Conference 2025 Conference Paper

Reaction Prediction via Interaction Modeling of Symmetric Difference Shingle Sets

Runhan Shi
Letian Chen
Gufeng Yu
Yang Yang

Chemical reaction prediction remains a fundamental challenge in organic chemistry, where existing machine learning models face two critical limitations: sensitivity to input permutations (molecule/atom orderings) and inadequate modeling of substructural interactions governing reactivity. These shortcomings lead to inconsistent predictions and poor generalization to real-world scenarios. To address these challenges, we propose ReaDISH, a novel reaction prediction model that learns permutation-invariant representations while incorporating interaction-aware features. It introduces two innovations: (1) symmetric difference shingle encoding, which extends the differential reaction fingerprint (DRFP) by representing shingles as continuous high-dimensional embeddings, capturing structural changes while eliminating order sensitivity; and (2) geometry-structure interaction attention, a mechanism that models intra- and inter-molecular interactions at the shingle level. Extensive experiments demonstrate that ReaDISH improves reaction prediction performance across diverse benchmarks. It shows enhanced robustness with an average improvement of 8. 76\% on R$^2$ under permutation perturbations.

PDF Details

IROS Conference 2023 Conference Paper

Learning Models of Adversarial Agent Behavior Under Partial Observability

Sean Ye
Manisha Natarajan
Zixuan Wu
Rohan R. Paleja
Letian Chen
Matthew C. Gombolay

The need for opponent modeling and tracking arises in several real-world scenarios, such as professional sports, video game design, and drug-trafficking interdiction. In this work, we present Graph based Adversarial Modeling with Mutual Information (GrAMMI) for modeling the behavior of an adversarial opponent agent. GrAMMI is a novel graph neural network (GNN) based approach that uses mutual information maximization as an auxiliary objective to predict the current and future states of an adversarial opponent with partial observability. To evaluate GrAMMI, we design two large-scale, pursuit-evasion domains inspired by real-world scenarios, where a team of heterogeneous agents is tasked with tracking and interdicting a single adversarial agent, and the adversarial agent must evade detection while achieving its own objectives. With the mutual information formulation, GrAMMI outperforms all baselines in both domains and achieves 31. 68% higher log-likelihood on average for future adversarial state predictions across both domains.

Details

NeurIPS Conference 2020 Conference Paper

Interpretable and Personalized Apprenticeship Scheduling: Learning Interpretable Scheduling Policies from Heterogeneous User Demonstrations

Rohan Paleja
Andrew Silva
Letian Chen
Matthew Gombolay

Resource scheduling and coordination is an NP-hard optimization requiring an efficient allocation of agents to a set of tasks with upper- and lower bound temporal and resource constraints. Due to the large-scale and dynamic nature of resource coordination in hospitals and factories, human domain experts manually plan and adjust schedules on the fly. To perform this job, domain experts leverage heterogeneous strategies and rules-of-thumb honed over years of apprenticeship. What is critically needed is the ability to extract this domain knowledge in a heterogeneous and interpretable apprenticeship learning framework to scale beyond the power of a single human expert, a necessity in safety-critical domains. We propose a personalized and interpretable apprenticeship scheduling algorithm that infers an interpretable representation of all human task demonstrators by extracting decision-making criteria via an inferred, personalized embedding non-parametric in the number of demonstrator types. We achieve near-perfect LfD accuracy in synthetic domains and 88. 22\% accuracy on a planning domain with real-world data, outperforming baselines. Finally, our user study showed our methodology produces more interpretable and easier-to-use models than neural networks ($p < 0. 05$).

PDF Details