arXiv subjects

Dhairya Kuchhal

Publications and source records attributed to Dhairya Kuchhal.

3 recordsLinked to original sources

arXiv2026

DISSOLVR: An Interpretable and Fast Framework for Aqueous and Organic Solubility Prediction

High-fidelity solubility prediction is fundamental to pharmaceutical development and environmental partitioning, where accurate modeling must couple molecular structure with thermodynamic behavior across diverse chemical environments. However, recent advancements have been dominated by deep learning architectures that often sacrifice physical interpretability for predictive power. We challenge this trend by showing that state-of-the-art performance does not require such non-transparent architectures. To address this, we introduce DISSOLVR, a transparent framework for molecular solubility prediction. In addition, we perform a comprehensive literature review and a benchmarking study against various methods. We show that DISSOLVR approaches the aleatoric limit of experimental uncertainty and achieves OOD generalization through structural invariance, derived by mapping molecules to physically-grounded descriptors. Then, we present an LLM-assisted post-hoc explanation pipeline that bridges the gap between symbolic model artifacts and chemically grounded narratives. Finally, a comparative benchmark of a survey involving 22 expert chemists reveals that expert evaluators provide deep insights.

cs.LG↗

arXiv2026

SC3: The Multi-Solvent Solubility Challenge and Benchmark

Solubility prediction is a standard benchmark in computational chemistry, yet multi-solvent models which reportedly approach the experimental-noise ceiling (i.e. the aleatoric limit) are not yet reliable enough to be deployed. We argue that this gap is partly artefactual: published benchmarks differ in curation policies, evaluate on count-weighted RMSE that hides failure on tail-heavy solvent distributions, and treat the widely cited 0.6-0.8 log S inter-laboratory figure as the aleatoric ceiling even though it reflects worst-case, not expected, disagreement. We introduce SC3, a multi-solvent solubility benchmark built on BigSolDB v2.1 with three contributions: (i) a reproducible curation pipeline yielding 101,535 measurements over 1,327 solutes and 206 solvents, with a recalibrated aleatoric floor of 0.106 log S-roughly 6 times tighter than the conventional figure; (ii) nested Gold/Silver/Bronze consensus tiers with per-point standard deviation, three leakage-checked splits, and a multi-solvent metric suite (PS-RMSE, Z-RMSE); and (iii) a 31-model benchmark across six families, whose best Bronze PS-RMSE sits at 5 times the aleatoric limit, and we observe this is a gap unclosed by any deep alternative tested. We perform three follow-on analyses: data scaling, transfer from quantum-chemistry solvation energies, and feature-level attribution, which demonstrates that calibrated per-point uncertainty is a reusable infrastructure for diagnosis beyond point prediction.

physics.chem-ph↗

arXiv2026

ReasonBENCH: Benchmarking the (In)Stability of LLM Reasoning

Benchmark scores for LLM reasoning systems are reported as single numbers, yet the same model, strategy, and task can produce meaningfully different answers and costs across repeated executions, even under greedy decoding (T = 0). This variance is not a statistical nuisance: the highest-performing strategy wins only 77% of head-to-head runs against its nearest competitor, meaning a single observed score can silently misrank systems. We introduce ReasonBench, a benchmark suite recording 30 independent trials across 10 reasoning strategies, 12 models, and 6 tasks, treating quality and cost as distributions rather than point estimates. We find that this variance is structured rather than random: a two-component taxonomy -- Global Noise, capturing cross-benchmark unevenness, and Run Noise, capturing within-benchmark stochasticity -- reveals that strategy architecture predicts stability profiles, while models and strategies shift orthogonal aspects of the distribution. A hierarchical decomposition attributes three-quarters of score variance to benchmark, system, and item structure, with a persistent residual that single-run evaluation silently absorbs. Finally, cost and quality decouple asymmetrically: cheap methods are structurally immune to joint cost-quality failure, while expensive methods remain exposed regardless of their accuracy. These findings establish instability as an inherent property of reasoning systems and motivate distribution-aware evaluation as standard practice.

cs.AI↗