MMAI Gym for Science: Training Liquid Foundation Models for Drug Discovery

General-purpose large language models (LLMs) that rely on in-context learning do not reliably deliver the scientific understanding and performance required for drug discovery tasks. Simply increasing model size or introducing reasoning tokens does not yield significant performance gains. To address this gap, we introduce the MMAI Gym for Science, a one-stop shop molecular data formats and modalities as well as task-specific reasoning, training, and benchmarking recipes designed to teach foundation models the 'language of molecules' in order to solve practical drug discovery problems. We use MMAI Gym to train an efficient Liquid Foundation Model (LFM) for these applications, demonstrating that smaller, purpose-trained foundation models can outperform substantially larger general-purpose or specialist models on molecular benchmarks. Across essential drug discovery tasks - including molecular optimization, ADMET property prediction, retrosynthesis, drug-target activity prediction, and functional group reasoning - the resulting model achieves near specialist-level performance and, in the majority of settings, surpasses larger models, while remaining more efficient and broadly applicable in the domain.

When Single Answer Is Not Enough: Rethinking Single-Step Retrosynthesis Benchmarks for LLMs

Recent progress has expanded the use of large language models (LLMs) in drug discovery, including synthesis planning. However, objective evaluation of retrosynthesis performance remains limited. Existing benchmarks and metrics typically rely on published synthetic procedures and Top-K accuracy based on single ground-truth, which does not capture the open-ended nature of real-world synthesis planning. We propose a new benchmarking framework for single-step retrosynthesis that evaluates both general-purpose and chemistry-specialized LLMs using ChemCensor, a novel metric for chemical plausibility. By emphasizing plausibility over exact match, this approach better aligns with human synthesis planning practices. We also introduce CREED, a novel dataset comprising millions of ChemCensor-validated reaction records for LLM training, and use it to train a model that improves over the LLM baselines under this benchmark.

TruthLens:A Training-Free Paradigm for DeepFake Detection

The proliferation of synthetic images generated by advanced AI models poses significant challenges in identifying and understanding manipulated visual content. Current fake image detection methods predominantly rely on binary classification models that focus on accuracy while often neglecting interpretability, leaving users without clear insights into why an image is deemed real or fake. To bridge this gap, we introduce TruthLens, a novel training-free framework that reimagines deepfake detection as a visual question-answering (VQA) task. TruthLens utilizes state-of-the-art large vision-language models (LVLMs) to observe and describe visual artifacts and combines this with the reasoning capabilities of large language models (LLMs) like GPT-4 to analyze and aggregate evidence into informed decisions. By adopting a multimodal approach, TruthLens seamlessly integrates visual and semantic reasoning to not only classify images as real or fake but also provide interpretable explanations for its decisions. This transparency enhances trust and provides valuable insights into the artifacts that signal synthetic content. Extensive evaluations demonstrate that TruthLens outperforms conventional methods, achieving high accuracy on challenging datasets while maintaining a strong emphasis on explainability. By reframing deepfake detection as a reasoning-driven process, TruthLens establishes a new paradigm in combating synthetic media, combining cutting-edge performance with interpretability to address the growing threats of visual disinformation.