Le Cong
Publications
Active-GRPO: Adaptive Imitation and Self-Improving Reasoning for Molecular Optimization
Scientific reasoning is an increasingly important capability of large language models, yet improving the robustness and efficiency of training such reasoning remains a key open challenge. We study this problem in instruction-based molecular optimization, where answer-only supervised fine-tuning (SFT) collapses multi-step reasoning and reinforcement learning with verifiable rewards (RLVR) suffers from sparse feedback. Reference-guided Policy Optimization mitigates both by anchoring policy updates to dataset-provided references, but its effectiveness is tightly coupled to reference quality: weak or misaligned references impose a performance ceiling. To overcome this ceiling, we propose active reasoning, a paradigm in which the policy actively decides, on a per-instance basis, when to imitate a reference and when to reinforce its own discoveries, while continuously upgrading what it imitates. We instantiate this paradigm as Active Group Relative Policy Optimization (Active-GRPO), realized through two coupled mechanisms: active imitate-reinforce and active referencing. The former performs imitation learning when the reference still outperforms the policy's own candidates, and shifts to self-improvement via reinforcement learning once the policy has generated molecules that surpass the reference. The latter continuously upgrades the reference itself by replacing it with the best policy-generated candidate discovered so far, progressively raising the imitation target and ensuring that reference guidance remains informative-rather than restrictive-throughout training. Across TOMG-Bench MOLOPT, Active-GRPO improves average SRxSim from 0.0959 for GRPO and 0.1665 for RePO to 0.1773 under matched three-seed evaluation, with statistically significant gains on LogP, MR, and QED.
EvoClaw: Evaluating AI Agents on Continuous Software Evolution
With AI agents increasingly deployed as long-running systems, it becomes essential to autonomously construct and continuously evolve customized software to enable interaction within dynamic environments. Yet, existing benchmarks evaluate agents on isolated, one-off coding tasks, neglecting the temporal dependencies and technical debt inherent in real-world software evolution. To bridge this gap, we introduce DeepCommit, an agentic pipeline that reconstructs verifiable Milestone DAGs from noisy commit logs, where milestones are defined as semantically cohesive development goals. These executable sequences enable EvoClaw, a novel benchmark that requires agents to sustain system integrity and limit error accumulation, dimensions of long-term software evolution largely missing from current benchmarks. Our evaluation of 12 frontier models across 4 agent frameworks reveals a critical vulnerability: overall performance scores drop significantly from $>$80% on isolated tasks to at most 38% in continuous settings, exposing agents' profound struggle with long-term maintenance and error propagation.
LatentChem: From Textual CoT to Latent Thinking in Chemical Reasoning
Chemical large language models (LLMs) predominantly rely on explicit Chain-of-Thought (CoT) in natural language to perform complex reasoning. However, chemical reasoning is inherently continuous and structural, and forcing it into discrete linguistic tokens introduces a fundamental representation mismatch that constrains both efficiency and performance. We introduce LatentChem, a latent reasoning interface that decouples chemical computation from textual generation, enabling models to perform multi-step reasoning directly in continuous latent space while emitting language only for final outputs. Remarkably, we observe a consistent emergent behavior: when optimized solely for task success, models spontaneously internalize reasoning, progressively abandoning verbose textual derivations in favor of implicit latent computation. This shift is not merely stylistic but computationally advantageous. Across diverse chemical reasoning benchmarks, LatentChem achieves a 59.88\% non-tie win rate over strong CoT-based baselines on ChemCoTBench, while delivering a 10.84$\times$ average inference speedup. Our results provide empirical evidence that chemical reasoning is more naturally and effectively realized as continuous latent dynamics rather than discretized linguistic trajectories.