#01Jul 21, 2026
cs.LG
Thermodynamics-Informed Input Reparameterization for Neural Prediction of Real-Fluid Thermodynamic Properties in Supercritical Combustion
Haoze Zhang, Han Li, Ke Xiao and 3 more
Real-fluid thermodynamic property evaluation is a major computational cost in supercritical combustion simulations. In the enthalpy-based pressure-correction formulation, the closure evaluates temperature T, density $ρ$, and compressibility coefficient $ψ$ from the solver state (h,p,Y) through enthalpy-temperature inversion and repeated real-fluid equation-of-state evaluations. Neural-network surrogates offer fixed-cost inference, but direct mapping from (h,p,Y) to $(T,ρ,ψ)$ must capture the enthalpy-temperature relation and non-ideal equation-of-state response, resulting in a complex regression problem. This work introduces a thermodynamics-informed input reparameterization strategy, termed target-aligned input reparameterization (TAIR). TAIR replaces the raw enthalpy coordinate of each property network with a target-matched thermodynamic coordinate: the temperature network uses a temperature estimate obtained by inverting a constant-$c_p$ ideal-gas mixture enthalpy approximation, whereas the density and compressibility networks use an ideal-gas density estimate. These algebraic transformations use only solver-available variables and species constants, guiding the networks to learn real-fluid departures from ideal-gas baselines rather than reconstructing the full closure from raw enthalpy. The method is assessed using supercritical methane-oxygen counterflow flame data against a raw-input baseline and target-inconsistent cross-reparameterization controls. TAIR reduces held-out RMSE by factors of about 1.5, 2.0, and 7.5 for T, $ρ$, and $ψ$, respectively. For an unseen strain-rate flame within the augmented thermodynamic envelope, the corresponding factors are 3.6, 14.5, and 6.0. The target-inconsistent controls perform worse, indicating that the gains arise from thermodynamically matched input design rather than generic preprocessing.
#02Jul 21, 2026
cs.LG
DBMol: Design of High-Affinity, Target-Specific Small Molecules through Structure Prediction Models
Yiming Qin, Kai Yi, Miruna Cretu and 3 more
Designing small molecule ligands that bind with high affinity to specific protein pockets is a fundamental goal in drug discovery, as small molecules constitute a major fraction of approved therapeutics. Recent breakthroughs in structure prediction, such as AlphaFold-3 and Boltz-2, enable accurate biomolecular interaction prediction and show promise as foundation models for downstream tasks, including binding affinity prediction. We propose to leverage these models and introduce DBMol, a new structure predictor-guided framework for de novo small molecule design. DBMol formulates an alternating optimization and projection process. In the optimization stage, DBMol starts from an initial molecule and uses gradient-based optimization to improve pocket-specific interactions and predicted binding affinity using a structure prediction model. In the projection stage, a flow-matching model maps the optimized molecular graph to discrete and chemically valid molecules. Experiments show that DBMol effectively optimizes the Boltz-2 affinity proxy and generates molecules with strong predicted affinity and specificity under Boltz-2 evaluation. To reduce self-confirmation bias, we further evaluate generated molecules using held-out metrics, including AF3-based evaluation. DBMol substantially improves pocket coverage while maintaining molecular diversity over unconditional generation, and is competitive under held-out metrics despite the absence of reference-ligand supervision. These results support the promise of structure prediction models as effective optimization signals for de novo molecular design.
#03Jul 21, 2026
cs.CL
MeetingToM: Evaluating Multimodal LLMs on Theory-of-Mind Reasoning in Multi-Party Meetings
Ziyi Wang, Yuhang Wu, Dongxu Piao and 3 more
Theory of Mind (ToM), the ability to infer other's beliefs, intentions, and states of knowledge, is central to social interaction, yet remains challenging for current Multimodal Large Language Models (MLLMs), especially in multi-party meetings where cues are distributed across speech and behavior. Existing multimodal ToM benchmarks mainly focus on video-grounded question answering over overt, externally verifiable signals, and provide limited coverage of latent social states and group dynamics. We introduce MeetingToM, a benchmark for complex social behavior reasoning in naturalistic multi-party meetings. MeetingToM targets meeting-specific phenomena such as \textbf{pseudo-consensus}, where apparent agreement masks private dissent under social pressure. The benchmark is hierarchically organized to evaluate ToM at increasing levels of social granularity, including (i) subject-level mental state prediction, (ii) dyadic-level addressee understanding, and (iii) group-level consensus reasoning. We provide a unified evaluation protocol and conduct systematic analyses of representative MLLMs, revealing persistent limitations in integrating non-verbal cues, inferring hidden attitudes, and distinguishing genuine consensus from pseudo-consensus. Our results highlight key challenges and establish MeetingToM as a testbed for advancing meeting-grounded ToM in multimodal models.
#04Jul 21, 2026
cs.LG
In-Context Time Series Classification with Random Convolutional Features
Joscha Cüppers, Jilles Vreeken
Time series classification is central to domains like medical signal analysis, industrial monitoring, and sensor-based activity recognition, where class information manifests as localized shapes, specific frequencies, temporal shifts, or complex cross-channel interactions. Random convolutional transforms efficiently map these sequences to fixed-dimensional tabular features but are traditionally paired with simple linear classifiers. We investigate whether a pretrained tabular foundation model can more effectively harness these rich representations. We propose MASHT, a pipeline that marries MultiRocket and Hydra features with the power of in-context tabular foundation models. By leveraging a pretrained tabular foundation model, our approach completely bypasses task-specific model training, requiring only feature extraction and direct inference. Extensive experiments demonstrate that MASHT matches state-of-the-art time series classification baselines on univariate tasks, achieving a lower average rank than HIVE-COTE 2.0. On multivariate datasets, MASHT remains highly competitive with the strongest reference methods.
#05Jul 21, 2026
cs.LG
S3: Stable Subgoal Selection by Constraining Uncertainty of Coarse Dynamics in Hierarchical Reinforcement Learning
Kshitij Kumar Srivastava, Kshitij Jerath
Hierarchical Reinforcement Learning (HRL) intends to separate strategic planning from primitive execution. It has been widely successful in solving long-horizon and complex tasks, where flat-RL algorithms have difficulty in learning. However, while the low-level agent in HRL benefits from dense feedback and abundant trial opportunities, the high-level agent receives sparse, delayed feedback from the environment and its performance depends on the low-level execution capability. In this paper, we study whether subgoal selection by the high-level agent can be performed more strategically, by providing it with dynamics-aware intrinsic motivation. Since motivation based on primitive transition dynamics would require broad coverage of the state-action space, we propose to use coarse dynamics, i.e., environment transitions aggregated over multiple steps at the temporal scale at which the high-level agent operates. This approach stabilizes the high-level policy by learning to minimize the predictive uncertainty associated with the coarse dynamics, and provides a guided structure for navigation. We model the predictive uncertainty by evaluating different dispersion metrics as approximated by a Mixture Density Network (MDN). Empirically, we observe that a dense, dynamics-aware intrinsic reward leads to risk-averse subgoal selection, enabling it to outperform state-of-the-art HRL methods in non-stationary long-horizon environments.