Farhana Keya

Sören Auer, Allard Oelen, Mohamad Yaser Jaradeh et al.

The rapid advancements in Generative AI and Large Language Models promise to transform the way research is conducted, potentially offering unprecedented opportunities to augment scholarly workflows. However, effectively integrating AI into research remains a challenge due to varying domain requirements, limited AI literacy, the complexity of coordinating tools and agents, and the unclear accuracy of Generative AI in research. We present the vision of the TIB AIssistant, a domain-agnostic human-machine collaborative platform designed to support researchers across disciplines in scientific discovery, with AI assistants supporting tasks across the research life cycle. The platform offers modular components - including prompt and tool libraries, a shared data store, and a flexible orchestration framework - that collectively facilitate ideation, literature analysis, methodology development, data analysis, and scholarly writing. We describe the conceptual framework, system architecture, and implementation of an early prototype that demonstrates the feasibility and potential impact of our approach.

Sasi Kiran Gaddipati, Diyana Muhammed, Farhana Keya et al.

Autonomous research systems capable of generating complete scientific manuscripts have advanced rapidly, yet robust and realistic evaluation frameworks have failed to keep pace. To bridge this gap, we introduce MLReplicate, an end-to-end benchmark evaluating autonomous research systems on machine learning reproducibility. The benchmark was constructed from ICML 2025 outstanding papers reformulated into standardized input specifications and evaluated across 6 state-of-the-art research systems: AI SCIENTIST-V1, AI SCIENTIST-V2, AGENT LABORATORY, CYCLERESEARCHER, AI RESEARCHER, and TINY SCIENTIST, yielding 45 generated manuscripts, with 3 failed experiments. Outputs are assessed using a dual-protocol approach that combines automated conference-style review and structured expert human evaluation, while tracking computational cost, runtime, and the amount of required human intervention. The automated conference-style review accepted 10 out of 37 valid submissions. An additional 8 submissions were desk-rejected before review for failing to meet the minimum page threshold. In contrast to automated reviews, human reviewers consistently identified methodological flaws, hallucinated experimental results, and reproducibility failures across all systems, and 59% of accepted automated reviews contained fabricated or unsupported claims. We further find that neither token budget nor computational cost predicts output quality: the cheapest system outperforms the most resource-intensive system in human evaluation, despite a 38-fold difference in input tokens. We thus demonstrate that autonomous research workflow design matters more than the scale of compute. MLReplicate exposes a substantial gap between current autonomous research systems and genuine scientific rigor, and establishes a practical, extensible evaluation framework for systematic progress toward trustworthy AI-driven scientific discovery.

Sasi Kiran Gaddipati, Farhana Keya, Gollam Rabby et al.

Advances in AI-assisted research have introduced powerful tools for literature retrieval, hypothesis generation, experimentation, and manuscript preparation. However, systems remain fragmented and lack human-centred workflows. To address these gaps, we introduce AIssistant, an agentic, open-source Human-AI collaborative framework designed to simplify the end-to-end creation of scientific workflows. Since our development is still in an early stage, we present here the first experiments with AIssistant for perspective and review research papers in machine learning. Our system integrates modular tools and agents for literature synthesis, section-wise experimentation, citation management, and automatic LaTeX paper text generation, while maintaining human oversight at every stage to ensure accuracy, coherence, and scholarly rigour. We conducted a comprehensive evaluation across three layers: (1) Independent Human Review, following NeurIPS double-blind standards; (2) Automated LLM Review, using GPT-5 as a scalable human review proxy; and (3) Program Chair Oversight, where the chair monitors the entire review process and makes final validation and acceptance decisions. The results demonstrate that AIssistant improves drafting efficiency and thematic consistency. Nonetheless, Human-AI collaboration remains essential for maintaining factual correctness, methodological soundness, and ethical compliance. Despite its effectiveness, we identify key limitations, including hallucinated citations, difficulty adapting to dynamic paper structures, and incomplete integration of multimodal content.

Aritra Roy, Kevin Shen, Andrew MacBride et al.

Large language models (LLMs) are rapidly changing how researchers in materials science and chemistry discover, organize, and act on scientific knowledge. This paper analyzes a broad set of community-developed LLM applications in an effort to identify emerging patterns in how these systems can be used across the scientific research lifecycle. We organize the projects into two complementary categories: Knowledge Infrastructure, systems that structure, retrieve, synthesize, and validate scientific information; and Action Systems, systems that execute, coordinate, or automate scientific work across computational and experimental environments. The submissions reveal a shift from single-purpose LLM tools toward integrated, multi-agent workflows that combine retrieval, reasoning, tool use, and domain-specific validation. Prominent themes include retrieval-augmented generation as grounding infrastructure, persistent structured knowledge representations, multimodal and multilingual scientific inputs, and early progress toward laboratory-integrated closed-loop systems. Together, these results suggest that LLMs are evolving from general-purpose assistants into composable infrastructure for scientific reasoning and action. This work provides a community snapshot of that transition and a practical taxonomy for understanding emerging LLM-enabled workflows in materials science and chemistry.

Gollam Rabby, Farhana Keya, Sören Auer

Mathematical reasoning presents significant challenges for large language models (LLMs). To enhance their capabilities, we propose Monte Carlo Self-Refine Tree (MC-NEST), an extension of Monte Carlo Tree Search that integrates LLM-based self-refinement and self-evaluation for improved decision-making in complex reasoning tasks. MC-NEST balances exploration and exploitation using Upper Confidence Bound (UCT) scores combined with diverse selection policies. Through iterative critique and refinement, LLMs learn to reason more strategically. Empirical results demonstrate that MC-NEST with an importance sampling policy substantially improves GPT-4o's performance, achieving state-of-the-art pass@1 scores on Olympiad-level benchmarks. Specifically, MC-NEST attains a pass@1 of 38.6 on AIME and 12.6 on MathOdyssey. The solution quality for MC-NEST using GPT-4o and Phi-3-mini reaches 84.0\% and 82.08\%, respectively, indicating robust consistency across different LLMs. MC-NEST performs strongly across Algebra, Geometry, and Number Theory, benefiting from its ability to handle abstraction, logical deduction, and multi-step reasoning -- core skills in mathematical problem solving.

Farhana Keya, Gollam Rabby, Prasenjit Mitra et al.

Every scientific discovery starts with an idea inspired by prior work, interdisciplinary concepts, and emerging challenges. Recent advancements in large language models (LLMs) trained on scientific corpora have driven interest in AI-supported idea generation. However, generating context-aware, high-quality, and innovative ideas remains challenging. We introduce SCI-IDEA, a framework that uses LLM prompting strategies and Aha Moment detection for iterative idea refinement. SCI-IDEA extracts essential facets from research publications, assessing generated ideas on novelty, excitement, feasibility, and effectiveness. Comprehensive experiments validate SCI-IDEA's effectiveness, achieving average scores of 6.84, 6.86, 6.89, and 6.84 (on a 1-10 scale) across novelty, excitement, feasibility, and effectiveness, respectively. Evaluations employed GPT-4o, GPT-4.5, DeepSeek-32B (each under 2-shot prompting), and DeepSeek-70B (3-shot prompting), with token-level embeddings used for Aha Moment detection. Similarly, it achieves scores of 6.87, 6.86, 6.83, and 6.87 using GPT-4o under 5-shot prompting, GPT-4.5 under 3-shot prompting, DeepSeek-32B under zero-shot chain-of-thought prompting, and DeepSeek-70B under 5-shot prompting with sentence-level embeddings. We also address ethical considerations such as intellectual credit, potential misuse, and balancing human creativity with AI-driven ideation. Our results highlight SCI-IDEA's potential to facilitate the structured and flexible exploration of context-aware scientific ideas, supporting innovation while maintaining ethical standards.