Hamed Mahdavi

Ryan Jacobs, Maciej P. Polak, Lane E. Schultz et al.

We demonstrate the ability of large language models (LLMs) to perform material and molecular property regression tasks, a significant deviation from the conventional LLM use case. We benchmark the Large Language Model Meta AI (LLaMA) 3 on several molecular properties in the QM9 dataset and 24 materials properties. Only composition-based input strings are used as the model input and we fine tune on only the generative loss. We broadly find that LLaMA 3, when fine-tuned using the SMILES representation of molecules, provides useful regression results which can rival standard materials property prediction models like random forest or fully connected neural networks on the QM9 dataset. Not surprisingly, LLaMA 3 errors are 5-10x higher than those of the state-of-the-art models that were trained using far more granular representation of molecules (e.g., atom types and their coordinates) for the same task. Interestingly, LLaMA 3 provides improved predictions compared to GPT-3.5 and GPT-4o. This work highlights the versatility of LLMs, suggesting that LLM-like generative models can potentially transcend their traditional applications to tackle complex physical phenomena, thus paving the way for future research and applications in chemistry, materials science and other scientific domains.

Hamed Mahdavi, Pouria Mahdavinia, Alireza Farhadi et al.

State-of-the-art (SOTA) LLMs have progressed from struggling on proof-based Olympiad problems to solving most of the IMO 2025 problems, with leading systems reportedly handling 5 of 6 problems. Given this progress, we assess how well these models can grade proofs: detecting errors, judging their severity, and assigning fair scores beyond binary correctness. We study proof-analysis capabilities using a corpus of 90 Gemini 2.5 Pro-generated solutions that we grade on a 1-4 scale with detailed error annotations, and on MathArena solution sets for IMO/USAMO 2025 scored on a 0-7 scale. Our analysis shows that models can reliably flag incorrect (including subtly incorrect) solutions but exhibit calibration gaps in how partial credit is assigned. To address this, we introduce agentic workflows that extract and analyze reference solutions and automatically derive problem-specific rubrics for a multi-step grading process. We instantiate and compare different design choices for the grading workflows, and evaluate their trade-offs. Across our annotated corpus and MathArena, our proposed workflows achieve higher agreement with human grades and more consistent handling of partial credit across metrics. We release all code, data, and prompts/logs to facilitate future research.

Kevin Han, Renfei Zhang, Kathy Wei et al.

LLM agents have incredible potential for scientific discovery applications. However, the performance of LLM agents on real-world, small molecule drug design (SMDD) tasks across diverse chemistries and targets is unclear. Current evaluation methods are either ad hoc, too simple for real-world discovery, limited in scale, or restricted to single-turn question answering. In effort to standardize the evaluation of LLM agents on small molecule design, we introduce SMDD-Bench, a challenging, multi-turn, long-horizon agentic benchmark consisting of 502 guaranteed-solvable task instances spanning 5 task types: 2D Pharmacophore Identification, Interaction Point Discovery, Scaffold Hopping, Lead Optimization, and Fragment Assembly. SMDD-Bench tasks span a wide region of chemical space and involve 102 unique protein targets. Completely solving the benchmark would require having strong chemical and biological reasoning and 3D intuition, understanding specialized tool use, and displaying planning expertise over a limited number of oracle calls. We benchmark 7 frontier open and closed source LLMs and find even the most performant LLM, GPT5.4, solves only 40.2\% of tasks. We hope SMDD-Bench provides a standardized testbed to invigorate the field towards training and evaluating LLM agents for fully autonomous computational drug design. We host a public leaderboard at smddbench.com .

Hamed Mahdavi, Alireza Hashemi, Majid Daliri et al.

Recent advances in large language models (LLMs) have shown impressive progress in mathematical reasoning tasks. However, current evaluation benchmarks predominantly focus on the accuracy of final answers, often overlooking the crucial logical rigor for mathematical problem solving. The claim that state-of-the-art LLMs can solve Math Olympiad-level problems requires closer examination. To explore this, we conducted both qualitative and quantitative human evaluations of proofs generated by LLMs, and developed a schema for automatically assessing their reasoning capabilities. Our study reveals that current LLMs fall significantly short of solving challenging Olympiad-level problems and frequently fail to distinguish correct mathematical reasoning from clearly flawed solutions. Our analyses demonstrate that the occasional correct final answers provided by LLMs often result from pattern recognition or heuristic shortcuts rather than genuine mathematical reasoning. These findings underscore the substantial gap between LLM performance and human expertise in advanced mathematical reasoning and highlight the importance of developing benchmarks that prioritize the soundness of the reasoning used to arrive at an answer rather than the mere correctness of the final answers.

Hamed Mahdavi, Pouria Mahdavinia, Samira Malek et al.

State-of-the-art (SOTA) LLMs have progressed from struggling on proof-based Olympiad problems to solving most of the IMO 2025 problems, with leading systems reportedly handling 5 of 6 problems. Given this progress, we assess how well these models can grade proofs: detecting errors, judging their severity, and assigning fair scores beyond binary correctness. We study proof-analysis capabilities using a corpus of 90 Gemini 2.5 Pro-generated solutions that we grade on a 1-4 scale with detailed error annotations, and on MathArena solution sets for IMO/USAMO 2025 scored on a 0-7 scale. Our analysis shows that models can reliably flag incorrect (including subtly incorrect) solutions but exhibit calibration gaps in how partial credit is assigned. To address this, we introduce agentic workflows that extract and analyze reference solutions and automatically derive problem-specific rubrics for a multi-step grading process. We instantiate and compare different design choices for the grading workflows, and evaluate their trade-offs. Across our annotated corpus and MathArena, our proposed workflows achieve higher agreement with human grades and more consistent handling of partial credit across metrics. We release all code, data, and prompts/logs to facilitate future research.